N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide

C28H29F8N3O5S2 — CID 134491424

IUPACN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide
SMILESNS(=O)(=O)N1CCC(C(=O)N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C28H29F8N3O5S2/c29-19-3-5-20(6-4-19)45(41,42)25-12-9-23(38-24(40)16-10-13-39(14-11-16)46(37,43)44)22(25)7-1-17-15-18(2-8-21(17)25)26(30,27(31,32)33)28(34,35)36/h2-6,8,15-16,22-23H,1,7,9-14H2,(H,38,40)(H2,37,43,44)/t22-,23+,25+/m0/s1
InChIKeyZCUBQOJWOPMQEQ-JBRSBNLGSA-N
MW703.67 g/mol
LogP4.54
Rot. Bonds6

About N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide

N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide (PubChem CID 134491424) has the molecular formula C28H29F8N3O5S2 and a molecular weight of 703.67 g/mol. Its IUPAC name is N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide
PubChem CID134491424
Molecular FormulaC28H29F8N3O5S2
Molecular Weight703.67 g/mol
Exact Mass703.14
IUPAC NameN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide
SMILESNS(=O)(=O)N1CCC(C(=O)N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C28H29F8N3O5S2/c29-19-3-5-20(6-4-19)45(41,42)25-12-9-23(38-24(40)16-10-13-39(14-11-16)46(37,43)44)22(25)7-1-17-15-18(2-8-21(17)25)26(30,27(31,32)33)28(34,35)36/h2-6,8,15-16,22-23H,1,7,9-14H2,(H,38,40)(H2,37,43,44)/t22-,23+,25+/m0/s1
InChIKeyZCUBQOJWOPMQEQ-JBRSBNLGSA-N
XLogP4.54
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.67
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide with MolForge

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Related Compounds

N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-amino-2-methylpropanamide
CID 134491519
(3S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 134491468
(2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 164631775
(2R)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-amino-3-hydroxy-3-methylbutanamide
CID 134491422
N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(4-hydroxyoxan-4-yl)acetamide
CID 134510923
3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 134491505
N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1,1-dioxothian-4-amine
CID 164616982
[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 134491401
1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]ethanamine
CID 134510911
(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-(methanesulfonamido)cyclobutyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
CID 134491533
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]prop-2-yn-1-one
CID 122678520
2-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]acetic acid
CID 138592494

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide?
The IUPAC name of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide (CID 134491424) is N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide?
The canonical SMILES for N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide is NS(=O)(=O)N1CCC(C(=O)N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1.
What is the InChIKey of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide?
The InChIKey is ZCUBQOJWOPMQEQ-JBRSBNLGSA-N. The full InChI is InChI=1S/C28H29F8N3O5S2/c29-19-3-5-20(6-4-19)45(41,42)25-12-9-23(38-24(40)16-10-13-39(14-11-16)46(37,43)44)22(25)7-1-17-15-18(2-8-21(17)25)26(30,27(31,32)33)28(34,35)36/h2-6,8,15-16,22-23H,1,7,9-14H2,(H,38,40)(H2,37,43,44)/t22-,23+,25+/m0/s1.
What are the key properties of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide?
N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide has a molecular weight of 703.67 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide is sourced from PubChem (CID 134491424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).