N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide

C20H24N2O5S2 — CID 119104376

IUPACN-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)c(C)c1
InChIInChI=1S/C20H24N2O5S2/c1-15-14-18(21-16(2)23)8-9-19(15)29(26,27)22-11-10-20(28(24,25)13-12-22)17-6-4-3-5-7-17/h3-9,14,20H,10-13H2,1-2H3,(H,21,23)
InChIKeySMVHZBIOSZGUMR-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.50
Rot. Bonds4

About N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide

N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide (PubChem CID 119104376) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide
PubChem CID119104376
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC NameN-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)c(C)c1
InChIInChI=1S/C20H24N2O5S2/c1-15-14-18(21-16(2)23)8-9-19(15)29(26,27)22-11-10-20(28(24,25)13-12-22)17-6-4-3-5-7-17/h3-9,14,20H,10-13H2,1-2H3,(H,21,23)
InChIKeySMVHZBIOSZGUMR-UHFFFAOYSA-N
XLogP2.50
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide
CID 121191744
4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192118
N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide
CID 129357224
N-[3-methyl-4-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 122334515
N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide
CID 122335096
N-(3,4-dimethylphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915423
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191756
N-(3,4-dichlorophenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 71540946
N-[4-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]sulfonyl-3-methylphenyl]acetamide
CID 90637690
N-[3-methyl-4-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 122347279
N-[4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 115300406
N-[3-methyl-4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 122337887

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide?
The IUPAC name of N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide (CID 119104376) is N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide.
What is the SMILES notation for N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide?
The canonical SMILES for N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)c(C)c1.
What is the InChIKey of N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide?
The InChIKey is SMVHZBIOSZGUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-15-14-18(21-16(2)23)8-9-19(15)29(26,27)22-11-10-20(28(24,25)13-12-22)17-6-4-3-5-7-17/h3-9,14,20H,10-13H2,1-2H3,(H,21,23).
What are the key properties of N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide?
N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide has a molecular weight of 436.56 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide is sourced from PubChem (CID 119104376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).