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

C19H26N2O4S2 — CID 53122148

IUPACN-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
SMILESCC1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)NC3CCCCC3)ccc2S1
InChIInChI=1S/C19H26N2O4S2/c1-13-11-19(23)21-16-12-15(7-8-17(16)26-13)27(24,25)10-9-18(22)20-14-5-3-2-4-6-14/h7-8,12-14H,2-6,9-11H2,1H3,(H,20,22)(H,21,23)
InChIKeyAPHXEEPJBWYYPJ-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.12
Rot. Bonds5

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

N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (PubChem CID 53122148) has the molecular formula C19H26N2O4S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
PubChem CID53122148
Molecular FormulaC19H26N2O4S2
Molecular Weight410.56 g/mol
Exact Mass410.13
IUPAC NameN-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
SMILESCC1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)NC3CCCCC3)ccc2S1
InChIInChI=1S/C19H26N2O4S2/c1-13-11-19(23)21-16-12-15(7-8-17(16)26-13)27(24,25)10-9-18(22)20-14-5-3-2-4-6-14/h7-8,12-14H,2-6,9-11H2,1H3,(H,20,22)(H,21,23)
InChIKeyAPHXEEPJBWYYPJ-UHFFFAOYSA-N
XLogP3.12
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122182
N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090263
N-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090219
3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 129369207
N-(2-methoxyethyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122184
N-(4-chloro-2-fluorophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090314
N-(4-fluoro-2-methylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090323
N-(3-bromophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090352
N-(4-fluoro-2-methylphenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090324
N-(2,4-dimethoxyphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122134
N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090173
N-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090318

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (CID 53122148) is N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is CC1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)NC3CCCCC3)ccc2S1.
What is the InChIKey of N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The InChIKey is APHXEEPJBWYYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S2/c1-13-11-19(23)21-16-12-15(7-8-17(16)26-13)27(24,25)10-9-18(22)20-14-5-3-2-4-6-14/h7-8,12-14H,2-6,9-11H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide has a molecular weight of 410.56 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 53122148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).