N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide

C22H37F2N3O3S — CID 70858740

IUPACN-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide
SMILESCC[C@@H](CC[C@H](C)NS(=O)(=O)C(C)C)CNC1=CC(F)=C(C(=O)N2CCCC2)C(F)C1
InChIInChI=1S/C22H37F2N3O3S/c1-5-17(9-8-16(4)26-31(29,30)15(2)3)14-25-18-12-19(23)21(20(24)13-18)22(28)27-10-6-7-11-27/h12,15-17,20,25-26H,5-11,13-14H2,1-4H3/t16-,17-,20?/m0/s1
InChIKeyAETXKGKENSBWNM-NBJLRHFZSA-N
MW461.62 g/mol
LogP3.57
Rot. Bonds11

About N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide

N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide (PubChem CID 70858740) has the molecular formula C22H37F2N3O3S and a molecular weight of 461.62 g/mol. Its IUPAC name is N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide
PubChem CID70858740
Molecular FormulaC22H37F2N3O3S
Molecular Weight461.62 g/mol
Exact Mass461.25
IUPAC NameN-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide
SMILESCC[C@@H](CC[C@H](C)NS(=O)(=O)C(C)C)CNC1=CC(F)=C(C(=O)N2CCCC2)C(F)C1
InChIInChI=1S/C22H37F2N3O3S/c1-5-17(9-8-16(4)26-31(29,30)15(2)3)14-25-18-12-19(23)21(20(24)13-18)22(28)27-10-6-7-11-27/h12,15-17,20,25-26H,5-11,13-14H2,1-4H3/t16-,17-,20?/m0/s1
InChIKeyAETXKGKENSBWNM-NBJLRHFZSA-N
XLogP3.57
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.62
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide with MolForge

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Related Compounds

4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide
CID 70892657
(3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide
CID 89039069
N-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 89214874

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide?
The IUPAC name of N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide (CID 70858740) is N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide is CC[C@@H](CC[C@H](C)NS(=O)(=O)C(C)C)CNC1=CC(F)=C(C(=O)N2CCCC2)C(F)C1.
What is the InChIKey of N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide?
The InChIKey is AETXKGKENSBWNM-NBJLRHFZSA-N. The full InChI is InChI=1S/C22H37F2N3O3S/c1-5-17(9-8-16(4)26-31(29,30)15(2)3)14-25-18-12-19(23)21(20(24)13-18)22(28)27-10-6-7-11-27/h12,15-17,20,25-26H,5-11,13-14H2,1-4H3/t16-,17-,20?/m0/s1.
What are the key properties of N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide?
N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide has a molecular weight of 461.62 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 70858740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).