1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide

C16H16N4O3S2 — CID 146501054

IUPAC1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)NCc3nnc(C)s3)c2)cc1
InChIInChI=1S/C16H16N4O3S2/c1-11-3-5-14(6-4-11)25(22,23)20-8-7-13(10-20)16(21)17-9-15-19-18-12(2)24-15/h3-8,10H,9H2,1-2H3,(H,17,21)
InChIKeyWZYWPCBNCVWRGR-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.12
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide

1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide (PubChem CID 146501054) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide
PubChem CID146501054
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC Name1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)NCc3nnc(C)s3)c2)cc1
InChIInChI=1S/C16H16N4O3S2/c1-11-3-5-14(6-4-11)25(22,23)20-8-7-13(10-20)16(21)17-9-15-19-18-12(2)24-15/h3-8,10H,9H2,1-2H3,(H,17,21)
InChIKeyWZYWPCBNCVWRGR-UHFFFAOYSA-N
XLogP2.12
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 146501073
1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrole-3-carboxamide
CID 146501048
1-(4-methylphenyl)sulfonyl-N-[(2-methylpyrimidin-5-yl)methyl]pyrrole-3-carboxamide
CID 146501012
N-[2-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120830377
N-[(2R)-2-(ethylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120652815
4-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfonamide
CID 110870208
3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119221019
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride
CID 120946680
1-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 119176545
N-[(2R)-1-methoxypropan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 95305472
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
CID 58217503
2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119199273

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide (CID 146501054) is 1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide is Cc1ccc(S(=O)(=O)n2ccc(C(=O)NCc3nnc(C)s3)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide?
The InChIKey is WZYWPCBNCVWRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c1-11-3-5-14(6-4-11)25(22,23)20-8-7-13(10-20)16(21)17-9-15-19-18-12(2)24-15/h3-8,10H,9H2,1-2H3,(H,17,21).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide?
1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 146501054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).