N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide

C19H27N3O4S2 — CID 20927802

IUPACN-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide
SMILESCN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C19H27N3O4S2/c1-22(13-19(24)20-14-6-4-2-3-5-7-14)28(25,26)15-8-9-17-16(12-15)21-18(23)10-11-27-17/h8-9,12,14H,2-7,10-11,13H2,1H3,(H,20,24)(H,21,23)
InChIKeyOCYWJFBXNIWTAH-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.58
Rot. Bonds5

About N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide

N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide (PubChem CID 20927802) has the molecular formula C19H27N3O4S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide
PubChem CID20927802
Molecular FormulaC19H27N3O4S2
Molecular Weight425.58 g/mol
Exact Mass425.14
IUPAC NameN-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide
SMILESCN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C19H27N3O4S2/c1-22(13-19(24)20-14-6-4-2-3-5-7-14)28(25,26)15-8-9-17-16(12-15)21-18(23)10-11-27-17/h8-9,12,14H,2-7,10-11,13H2,1H3,(H,20,24)(H,21,23)
InChIKeyOCYWJFBXNIWTAH-UHFFFAOYSA-N
XLogP2.58
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089952
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CID 20927815
N-cyclohexyl-2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 1292427
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-cyclohexylacetamide
CID 2640186
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide
CID 26516511
N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
CID 20911788
2-[benzenesulfonyl(methyl)amino]-N-cyclooctylacetamide
CID 2988556
N-cyclopentyl-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 1316718
N-cyclopentyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
CID 46276291
N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20923258
N-cyclooctyl-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide
CID 20865917
N-(2,3-dimethylcyclohexyl)-2-[methyl-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]amino]acetamide
CID 20862480

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide?
The IUPAC name of N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide (CID 20927802) is N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide.
What is the SMILES notation for N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide?
The canonical SMILES for N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide is CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide?
The InChIKey is OCYWJFBXNIWTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S2/c1-22(13-19(24)20-14-6-4-2-3-5-7-14)28(25,26)15-8-9-17-16(12-15)21-18(23)10-11-27-17/h8-9,12,14H,2-7,10-11,13H2,1H3,(H,20,24)(H,21,23).
What are the key properties of N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide?
N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide has a molecular weight of 425.58 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide is sourced from PubChem (CID 20927802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).