N-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

C21H21ClN2O3S2 — CID 54583680

IUPACN-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1cc2ccccc2s1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O3S2/c22-16-8-10-18(11-9-16)29(26,27)24(19-6-3-4-12-23-21(19)25)14-17-13-15-5-1-2-7-20(15)28-17/h1-2,5,7-11,13,19H,3-4,6,12,14H2,(H,23,25)/t19-/m1/s1
InChIKeyYWHUKQJPIKIWOC-LJQANCHMSA-N
MW449.00 g/mol
LogP4.41
Rot. Bonds5

About N-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

N-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 54583680) has the molecular formula C21H21ClN2O3S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is N-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID54583680
Molecular FormulaC21H21ClN2O3S2
Molecular Weight449.00 g/mol
Exact Mass448.07
IUPAC NameN-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1cc2ccccc2s1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O3S2/c22-16-8-10-18(11-9-16)29(26,27)24(19-6-3-4-12-23-21(19)25)14-17-13-15-5-1-2-7-20(15)28-17/h1-2,5,7-11,13,19H,3-4,6,12,14H2,(H,23,25)/t19-/m1/s1
InChIKeyYWHUKQJPIKIWOC-LJQANCHMSA-N
XLogP4.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of N-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 54583680) is N-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for N-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is O=C1NCCCC[C@H]1N(Cc1cc2ccccc2s1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is YWHUKQJPIKIWOC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21ClN2O3S2/c22-16-8-10-18(11-9-16)29(26,27)24(19-6-3-4-12-23-21(19)25)14-17-13-15-5-1-2-7-20(15)28-17/h1-2,5,7-11,13,19H,3-4,6,12,14H2,(H,23,25)/t19-/m1/s1.
What are the key properties of N-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
N-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 449.00 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 54583680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).