1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide

C11H17N3O3S2 — CID 86992432

IUPAC1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCSCC2)cc1C(N)=O
InChIInChI=1S/C11H17N3O3S2/c1-13-8-9(7-10(13)11(12)15)19(16,17)14-3-2-5-18-6-4-14/h7-8H,2-6H2,1H3,(H2,12,15)
InChIKeyGYOKKKKVGIVFPS-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.25
Rot. Bonds3

About 1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide

1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide (PubChem CID 86992432) has the molecular formula C11H17N3O3S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide
PubChem CID86992432
Molecular FormulaC11H17N3O3S2
Molecular Weight303.41 g/mol
Exact Mass303.07
IUPAC Name1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCSCC2)cc1C(N)=O
InChIInChI=1S/C11H17N3O3S2/c1-13-8-9(7-10(13)11(12)15)19(16,17)14-3-2-5-18-6-4-14/h7-8H,2-6H2,1H3,(H2,12,15)
InChIKeyGYOKKKKVGIVFPS-UHFFFAOYSA-N
XLogP0.25
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxamide
CID 81103089
1-methyl-4-[(3S)-3-methylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 104976475
1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 24563839
4-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119974812
4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119984390
N-tert-butyl-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 20969680
1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63032539
1-methyl-4-[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 30291355
3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323895
1-methyl-4-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 24563489
1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonylpyrrole-2-carboxamide
CID 24563909
1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(2-methylcyclohexyl)piperidine-4-carboxamide
CID 24563915

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide (CID 86992432) is 1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide is Cn1cc(S(=O)(=O)N2CCCSCC2)cc1C(N)=O.
What is the InChIKey of 1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide?
The InChIKey is GYOKKKKVGIVFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S2/c1-13-8-9(7-10(13)11(12)15)19(16,17)14-3-2-5-18-6-4-14/h7-8H,2-6H2,1H3,(H2,12,15).
What are the key properties of 1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide?
1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide is sourced from PubChem (CID 86992432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).