N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide

C19H24N2O5S3 — CID 121191744

IUPACN-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3cccs3)S(=O)(=O)CC2)c(C)c1
InChIInChI=1S/C19H24N2O5S3/c1-3-19(22)20-15-6-7-17(14(2)13-15)29(25,26)21-9-8-18(16-5-4-11-27-16)28(23,24)12-10-21/h4-7,11,13,18H,3,8-10,12H2,1-2H3,(H,20,22)
InChIKeyHSFLQSKSLPUCRI-UHFFFAOYSA-N
MW456.61 g/mol
LogP2.96
Rot. Bonds5

About N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide

N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide (PubChem CID 121191744) has the molecular formula C19H24N2O5S3 and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide
PubChem CID121191744
Molecular FormulaC19H24N2O5S3
Molecular Weight456.61 g/mol
Exact Mass456.08
IUPAC NameN-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3cccs3)S(=O)(=O)CC2)c(C)c1
InChIInChI=1S/C19H24N2O5S3/c1-3-19(22)20-15-6-7-17(14(2)13-15)29(25,26)21-9-8-18(16-5-4-11-27-16)28(23,24)12-10-21/h4-7,11,13,18H,3,8-10,12H2,1-2H3,(H,20,22)
InChIKeyHSFLQSKSLPUCRI-UHFFFAOYSA-N
XLogP2.96
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide with MolForge

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Related Compounds

4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191756
N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide
CID 119104376
4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191701
4-naphthalen-1-ylsulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191730
N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide
CID 90631046
N-[4-[3-(2,5-dioxoimidazolidin-1-yl)pyrrolidin-1-yl]sulfonyl-3-methylphenyl]propanamide
CID 121160161
N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide
CID 90629296
4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191766
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191681
4-(5-bromothiophen-2-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191716
4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191755
N-[3-methyl-4-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]propanamide
CID 71785159

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide?
The IUPAC name of N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide (CID 121191744) is N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide.
What is the SMILES notation for N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide?
The canonical SMILES for N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3cccs3)S(=O)(=O)CC2)c(C)c1.
What is the InChIKey of N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide?
The InChIKey is HSFLQSKSLPUCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S3/c1-3-19(22)20-15-6-7-17(14(2)13-15)29(25,26)21-9-8-18(16-5-4-11-27-16)28(23,24)12-10-21/h4-7,11,13,18H,3,8-10,12H2,1-2H3,(H,20,22).
What are the key properties of N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide?
N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide has a molecular weight of 456.61 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide is sourced from PubChem (CID 121191744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).