N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

C23H25N3O4S2 — CID 55413160

IUPACN-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(Sc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)c[nH]3)cc2)c(C)c1
InChIInChI=1S/C23H25N3O4S2/c1-16-3-8-22(17(2)13-16)31-19-6-4-18(5-7-19)25-23(27)21-14-20(15-24-21)32(28,29)26-9-11-30-12-10-26/h3-8,13-15,24H,9-12H2,1-2H3,(H,25,27)
InChIKeyRIRDPIPGSZFHAF-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.06
Rot. Bonds6

About N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 55413160) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID55413160
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC NameN-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(Sc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)c[nH]3)cc2)c(C)c1
InChIInChI=1S/C23H25N3O4S2/c1-16-3-8-22(17(2)13-16)31-19-6-4-18(5-7-19)25-23(27)21-14-20(15-24-21)32(28,29)26-9-11-30-12-10-26/h3-8,13-15,24H,9-12H2,1-2H3,(H,25,27)
InChIKeyRIRDPIPGSZFHAF-UHFFFAOYSA-N
XLogP4.06
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-morpholin-4-ylsulfonyl-N-(4-propan-2-yloxyphenyl)-1H-pyrrole-2-carboxamide
CID 55748899
N-(4-ethylphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18106133
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 34298858
N-[(2,4-dimethylphenyl)methyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 55582668
N-(3-chloro-4-propan-2-yloxyphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 46423561
(2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 51230938
N-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 36671680
N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591125
N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 55855284
4-morpholin-4-ylsulfonyl-N-propyl-1H-pyrrole-2-carboxamide
CID 18104892
4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide
CID 55514549
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 56569809

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 55413160) is N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is Cc1ccc(Sc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)c[nH]3)cc2)c(C)c1.
What is the InChIKey of N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is RIRDPIPGSZFHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-16-3-8-22(17(2)13-16)31-19-6-4-18(5-7-19)25-23(27)21-14-20(15-24-21)32(28,29)26-9-11-30-12-10-26/h3-8,13-15,24H,9-12H2,1-2H3,(H,25,27).
What are the key properties of N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55413160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).