5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide

C27H34N2O4S3 — CID 68947386

IUPAC5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide
SMILESC[C@@H](CC1CCCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C27H34N2O4S3/c1-21(19-22-11-5-2-3-6-12-22)28-20-23-13-9-10-16-25(23)29-36(32,33)27-18-17-26(34-27)35(30,31)24-14-7-4-8-15-24/h4,7-10,13-18,21-22,28-29H,2-3,5-6,11-12,19-20H2,1H3/t21-/m0/s1
InChIKeyYMXKYVHQQTXNLQ-NRFANRHFSA-N
MW546.78 g/mol
LogP6.22
Rot. Bonds10

About 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide

5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide (PubChem CID 68947386) has the molecular formula C27H34N2O4S3 and a molecular weight of 546.78 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide
PubChem CID68947386
Molecular FormulaC27H34N2O4S3
Molecular Weight546.78 g/mol
Exact Mass546.17
IUPAC Name5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide
SMILESC[C@@H](CC1CCCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C27H34N2O4S3/c1-21(19-22-11-5-2-3-6-12-22)28-20-23-13-9-10-16-25(23)29-36(32,33)27-18-17-26(34-27)35(30,31)24-14-7-4-8-15-24/h4,7-10,13-18,21-22,28-29H,2-3,5-6,11-12,19-20H2,1H3/t21-/m0/s1
InChIKeyYMXKYVHQQTXNLQ-NRFANRHFSA-N
XLogP6.22
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.78
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide (CID 68947386) is 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide is C[C@@H](CC1CCCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)s1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is YMXKYVHQQTXNLQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N2O4S3/c1-21(19-22-11-5-2-3-6-12-22)28-20-23-13-9-10-16-25(23)29-36(32,33)27-18-17-26(34-27)35(30,31)24-14-7-4-8-15-24/h4,7-10,13-18,21-22,28-29H,2-3,5-6,11-12,19-20H2,1H3/t21-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide?
5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 546.78 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 68947386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).