N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

C17H21N3O3S2 — CID 60591125

IUPACN-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCSCC3)c[nH]2)cc1C
InChIInChI=1S/C17H21N3O3S2/c1-12-3-4-14(9-13(12)2)19-17(21)16-10-15(11-18-16)25(22,23)20-5-7-24-8-6-20/h3-4,9-11,18H,5-8H2,1-2H3,(H,19,21)
InChIKeyOPDAZPDSLJGPGC-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.62
Rot. Bonds4

About N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 60591125) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID60591125
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC NameN-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCSCC3)c[nH]2)cc1C
InChIInChI=1S/C17H21N3O3S2/c1-12-3-4-14(9-13(12)2)19-17(21)16-10-15(11-18-16)25(22,23)20-5-7-24-8-6-20/h3-4,9-11,18H,5-8H2,1-2H3,(H,19,21)
InChIKeyOPDAZPDSLJGPGC-UHFFFAOYSA-N
XLogP2.62
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591173
N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591022
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 51126322
N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 119503707
N-naphthalen-1-yl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591178
N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119629959
N-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 119421630
N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591230
N-(pyridin-4-ylmethyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 51126293
N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120508302
N-(4-methoxyphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 22551854
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 60591125) is N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCSCC3)c[nH]2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is OPDAZPDSLJGPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-12-3-4-14(9-13(12)2)19-17(21)16-10-15(11-18-16)25(22,23)20-5-7-24-8-6-20/h3-4,9-11,18H,5-8H2,1-2H3,(H,19,21).
What are the key properties of N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60591125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).