N-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C21H26N2O3S3 — CID 20936105

IUPACN-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC1CSc2ccc(S(=O)(=O)N(Cc3cccs3)C3CCCCC3)cc2NC1=O
InChIInChI=1S/C21H26N2O3S3/c1-15-14-28-20-10-9-18(12-19(20)22-21(15)24)29(25,26)23(13-17-8-5-11-27-17)16-6-3-2-4-7-16/h5,8-12,15-16H,2-4,6-7,13-14H2,1H3,(H,22,24)
InChIKeyUMZDOIAWILHQCH-UHFFFAOYSA-N
MW450.65 g/mol
LogP4.95
Rot. Bonds5

About N-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

N-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20936105) has the molecular formula C21H26N2O3S3 and a molecular weight of 450.65 g/mol. Its IUPAC name is N-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20936105
Molecular FormulaC21H26N2O3S3
Molecular Weight450.65 g/mol
Exact Mass450.11
IUPAC NameN-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC1CSc2ccc(S(=O)(=O)N(Cc3cccs3)C3CCCCC3)cc2NC1=O
InChIInChI=1S/C21H26N2O3S3/c1-15-14-28-20-10-9-18(12-19(20)22-21(15)24)29(25,26)23(13-17-8-5-11-27-17)16-6-3-2-4-7-16/h5,8-12,15-16H,2-4,6-7,13-14H2,1H3,(H,22,24)
InChIKeyUMZDOIAWILHQCH-UHFFFAOYSA-N
XLogP4.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935709
4-acetyl-N-cyclopentyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 3837819
N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936037
N-cyclopropyl-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47158476
N,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935413
N-cyclopropyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-sulfonamide
CID 60960278
3-bromo-N-cyclopropyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47158478
N-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936052
(2R)-N,2-dimethyl-3-oxo-N-(thiophen-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 124852411
3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide
CID 95090534
3-chloro-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 90610883
N-cyclopropyl-3-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90496096

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20936105) is N-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CC1CSc2ccc(S(=O)(=O)N(Cc3cccs3)C3CCCCC3)cc2NC1=O.
What is the InChIKey of N-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is UMZDOIAWILHQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S3/c1-15-14-28-20-10-9-18(12-19(20)22-21(15)24)29(25,26)23(13-17-8-5-11-27-17)16-6-3-2-4-7-16/h5,8-12,15-16H,2-4,6-7,13-14H2,1H3,(H,22,24).
What are the key properties of N-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 450.65 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20936105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).