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

C19H18ClFN2O4S2 — CID 53122124

IUPACN-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
SMILESCC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C19H18ClFN2O4S2/c1-11(19(25)23-15-4-2-12(21)8-14(15)20)10-29(26,27)13-3-5-17-16(9-13)22-18(24)6-7-28-17/h2-5,8-9,11H,6-7,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyIOCCMQPGCPLACF-UHFFFAOYSA-N
MW456.95 g/mol
LogP3.96
Rot. Bonds5

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

N-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (PubChem CID 53122124) has the molecular formula C19H18ClFN2O4S2 and a molecular weight of 456.95 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
PubChem CID53122124
Molecular FormulaC19H18ClFN2O4S2
Molecular Weight456.95 g/mol
Exact Mass456.04
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
SMILESCC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C19H18ClFN2O4S2/c1-11(19(25)23-15-4-2-12(21)8-14(15)20)10-29(26,27)13-3-5-17-16(9-13)22-18(24)6-7-28-17/h2-5,8-9,11H,6-7,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyIOCCMQPGCPLACF-UHFFFAOYSA-N
XLogP3.96
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (CID 53122124) is N-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The InChIKey is IOCCMQPGCPLACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O4S2/c1-11(19(25)23-15-4-2-12(21)8-14(15)20)10-29(26,27)13-3-5-17-16(9-13)22-18(24)6-7-28-17/h2-5,8-9,11H,6-7,10H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
N-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide has a molecular weight of 456.95 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 53122124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).