N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide

C19H19FN2O4S2 — CID 53122030

IUPACN-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
SMILESCC(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C19H19FN2O4S2/c1-12(10-19(24)21-14-4-2-13(20)3-5-14)28(25,26)15-6-7-17-16(11-15)22-18(23)8-9-27-17/h2-7,11-12H,8-10H2,1H3,(H,21,24)(H,22,23)
InChIKeyRTZBBAXQZZKXOG-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.45
Rot. Bonds5

About N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide

N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide (PubChem CID 53122030) has the molecular formula C19H19FN2O4S2 and a molecular weight of 422.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
PubChem CID53122030
Molecular FormulaC19H19FN2O4S2
Molecular Weight422.50 g/mol
Exact Mass422.08
IUPAC NameN-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
SMILESCC(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C19H19FN2O4S2/c1-12(10-19(24)21-14-4-2-13(20)3-5-14)28(25,26)15-6-7-17-16(11-15)22-18(23)8-9-27-17/h2-7,11-12H,8-10H2,1H3,(H,21,24)(H,22,23)
InChIKeyRTZBBAXQZZKXOG-UHFFFAOYSA-N
XLogP3.45
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(3,4-difluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090044
(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090064
(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide
CID 95090076
(3S)-N-(3-chloro-4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089995
N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122012
N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122026
(3S)-N-(2,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089999
(3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089952
(3S)-N-(2-methoxyethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090012
(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089942
(3S)-N-[(4-chlorophenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089940
N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122071

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
The IUPAC name of N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide (CID 53122030) is N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide is CC(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
The InChIKey is RTZBBAXQZZKXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S2/c1-12(10-19(24)21-14-4-2-13(20)3-5-14)28(25,26)15-6-7-17-16(11-15)22-18(23)8-9-27-17/h2-7,11-12H,8-10H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide has a molecular weight of 422.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide is sourced from PubChem (CID 53122030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).