N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide

C20H21ClN2O5S2 — CID 53122118

IUPACN-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)CS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C20H21ClN2O5S2/c1-12(20(25)23-15-9-13(21)3-5-17(15)28-2)11-30(26,27)14-4-6-18-16(10-14)22-19(24)7-8-29-18/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyDNHFBGHUFJCZDG-UHFFFAOYSA-N
MW468.98 g/mol
LogP3.83
Rot. Bonds6

About N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide

N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (PubChem CID 53122118) has the molecular formula C20H21ClN2O5S2 and a molecular weight of 468.98 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
PubChem CID53122118
Molecular FormulaC20H21ClN2O5S2
Molecular Weight468.98 g/mol
Exact Mass468.06
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)CS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C20H21ClN2O5S2/c1-12(20(25)23-15-9-13(21)3-5-17(15)28-2)11-30(26,27)14-4-6-18-16(10-14)22-19(24)7-8-29-18/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyDNHFBGHUFJCZDG-UHFFFAOYSA-N
XLogP3.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 95090164
N-(5-chloro-2-methoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121975
N-(3-chlorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122092
N-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122124
N-(3-chloro-4-methylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122108
(2S)-N-(3-ethylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 95090138
(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089942
2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
CID 53122117
N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20923258
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292145
N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122012
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 37175840

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (CID 53122118) is N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is COc1ccc(Cl)cc1NC(=O)C(C)CS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The InChIKey is DNHFBGHUFJCZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S2/c1-12(20(25)23-15-9-13(21)3-5-17(15)28-2)11-30(26,27)14-4-6-18-16(10-14)22-19(24)7-8-29-18/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide has a molecular weight of 468.98 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 53122118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).