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

C20H24N2O3S3 — CID 20935709

IUPACN-cyclopentyl-2-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC1CC(=O)Nc2cc(S(=O)(=O)N(Cc3cccs3)C3CCCC3)ccc2S1
InChIInChI=1S/C20H24N2O3S3/c1-14-11-20(23)21-18-12-17(8-9-19(18)27-14)28(24,25)22(15-5-2-3-6-15)13-16-7-4-10-26-16/h4,7-10,12,14-15H,2-3,5-6,11,13H2,1H3,(H,21,23)
InChIKeyFFIFZKOPHUHZPI-UHFFFAOYSA-N
MW436.62 g/mol
LogP4.70
Rot. Bonds5

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

N-cyclopentyl-2-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20935709) has the molecular formula C20H24N2O3S3 and a molecular weight of 436.62 g/mol. Its IUPAC name is N-cyclopentyl-2-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-2-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20935709
Molecular FormulaC20H24N2O3S3
Molecular Weight436.62 g/mol
Exact Mass436.09
IUPAC NameN-cyclopentyl-2-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC1CC(=O)Nc2cc(S(=O)(=O)N(Cc3cccs3)C3CCCC3)ccc2S1
InChIInChI=1S/C20H24N2O3S3/c1-14-11-20(23)21-18-12-17(8-9-19(18)27-14)28(24,25)22(15-5-2-3-6-15)13-16-7-4-10-26-16/h4,7-10,12,14-15H,2-3,5-6,11,13H2,1H3,(H,21,23)
InChIKeyFFIFZKOPHUHZPI-UHFFFAOYSA-N
XLogP4.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-3-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936105
4-acetyl-N-cyclopentyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 3837819
N-cyclopropyl-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47158476
N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122148
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
2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935213
7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935198
N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935281
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935194
7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935230
N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935231

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-cyclopentyl-2-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20935709) is N-cyclopentyl-2-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-cyclopentyl-2-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-cyclopentyl-2-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CC1CC(=O)Nc2cc(S(=O)(=O)N(Cc3cccs3)C3CCCC3)ccc2S1.
What is the InChIKey of N-cyclopentyl-2-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is FFIFZKOPHUHZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S3/c1-14-11-20(23)21-18-12-17(8-9-19(18)27-14)28(24,25)22(15-5-2-3-6-15)13-16-7-4-10-26-16/h4,7-10,12,14-15H,2-3,5-6,11,13H2,1H3,(H,21,23).
What are the key properties of N-cyclopentyl-2-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-cyclopentyl-2-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 436.62 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-methyl-4-oxo-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20935709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).