4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide

C17H18ClNO3S — CID 20715221

IUPAC4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1c2ccccc2CCC[C@@H]1O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3S/c18-13-8-10-14(11-9-13)23(21,22)19-17-15-6-2-1-4-12(15)5-3-7-16(17)20/h1-2,4,6,8-11,16-17,19-20H,3,5,7H2/t16-,17-/m0/s1
InChIKeyJDGSXLRJIFMRTG-IRXDYDNUSA-N
MW351.86 g/mol
LogP3.06
Rot. Bonds3

About 4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide

4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide (PubChem CID 20715221) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide
PubChem CID20715221
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1c2ccccc2CCC[C@@H]1O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3S/c18-13-8-10-14(11-9-13)23(21,22)19-17-15-6-2-1-4-12(15)5-3-7-16(17)20/h1-2,4,6,8-11,16-17,19-20H,3,5,7H2/t16-,17-/m0/s1
InChIKeyJDGSXLRJIFMRTG-IRXDYDNUSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-4-chlorobenzenesulfonamide
CID 114297807
N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 1450762
1-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 3761947
4-phenoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 43876005
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-methoxybenzenesulfonamide
CID 165430397
4-(4-methylpiperidin-1-yl)sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 1167006
4-pyrazol-1-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 20914803
[1-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 22678928
N-[(1S,2S)-1-azido-2,3-dihydro-1H-inden-2-yl]-4-chlorobenzenesulfonamide
CID 134984055
N-(2,3-dihydro-1H-inden-1-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 655689
N-(2-chloro-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzenesulfonamide
CID 65032748
4-chloro-2-nitro-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 40597380

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide (CID 20715221) is 4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide is O=S(=O)(N[C@H]1c2ccccc2CCC[C@@H]1O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide?
The InChIKey is JDGSXLRJIFMRTG-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c18-13-8-10-14(11-9-13)23(21,22)19-17-15-6-2-1-4-12(15)5-3-7-16(17)20/h1-2,4,6,8-11,16-17,19-20H,3,5,7H2/t16-,17-/m0/s1.
What are the key properties of 4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide?
4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide has a molecular weight of 351.86 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide is sourced from PubChem (CID 20715221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).