N-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide

C21H22ClF2NO5S2 — CID 58950353

IUPACN-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C21H22ClF2NO5S2/c1-31(26,27)25-11-13-3-2-10-21(32(28,29)15-6-4-14(22)5-7-15)16(13)12-30-20-18(24)9-8-17(23)19(20)21/h4-9,13,16,25H,2-3,10-12H2,1H3/t13-,16?,21-/m0/s1
InChIKeyXOAPSYIOZFDBPZ-ZFANIMLASA-N
MW505.99 g/mol
LogP3.65
Rot. Bonds5

About N-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide

N-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide (PubChem CID 58950353) has the molecular formula C21H22ClF2NO5S2 and a molecular weight of 505.99 g/mol. Its IUPAC name is N-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide
PubChem CID58950353
Molecular FormulaC21H22ClF2NO5S2
Molecular Weight505.99 g/mol
Exact Mass505.06
IUPAC NameN-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C21H22ClF2NO5S2/c1-31(26,27)25-11-13-3-2-10-21(32(28,29)15-6-4-14(22)5-7-15)16(13)12-30-20-18(24)9-8-17(23)19(20)21/h4-9,13,16,25H,2-3,10-12H2,1H3/t13-,16?,21-/m0/s1
InChIKeyXOAPSYIOZFDBPZ-ZFANIMLASA-N
XLogP3.65
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.99
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclobutanesulfonamide
CID 46890870
1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea
CID 58950178
N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 46871758
(6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol
CID 67005784
[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate
CID 58950467
(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 25165412
(6aS,7R,10aR)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 143744200
[(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol
CID 70316175
(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 167190868
(4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 58950144
N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide
CID 58950077
4-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]butan-2-one
CID 70315383

Frequently Asked Questions

What is the IUPAC name of N-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide (CID 58950353) is N-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12.
What is the InChIKey of N-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide?
The InChIKey is XOAPSYIOZFDBPZ-ZFANIMLASA-N. The full InChI is InChI=1S/C21H22ClF2NO5S2/c1-31(26,27)25-11-13-3-2-10-21(32(28,29)15-6-4-14(22)5-7-15)16(13)12-30-20-18(24)9-8-17(23)19(20)21/h4-9,13,16,25H,2-3,10-12H2,1H3/t13-,16?,21-/m0/s1.
What are the key properties of N-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide?
N-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide has a molecular weight of 505.99 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 58950353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).