2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide

C25H24ClF3N4O3S — CID 58509130

IUPAC2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N(C)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C25H24ClF3N4O3S/c1-17-7-5-11-21(26)23(17)37(35,36)31-22(12-14-33-13-6-9-19(33)15-30)24(34)32(2)16-18-8-3-4-10-20(18)25(27,28)29/h3-11,13,22,31H,12,14,16H2,1-2H3
InChIKeyKEJUXZMZRZQZOP-UHFFFAOYSA-N
MW553.01 g/mol
LogP4.74
Rot. Bonds9

About 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide

2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 58509130) has the molecular formula C25H24ClF3N4O3S and a molecular weight of 553.01 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID58509130
Molecular FormulaC25H24ClF3N4O3S
Molecular Weight553.01 g/mol
Exact Mass552.12
IUPAC Name2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N(C)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C25H24ClF3N4O3S/c1-17-7-5-11-21(26)23(17)37(35,36)31-22(12-14-33-13-6-9-19(33)15-30)24(34)32(2)16-18-8-3-4-10-20(18)25(27,28)29/h3-11,13,22,31H,12,14,16H2,1-2H3
InChIKeyKEJUXZMZRZQZOP-UHFFFAOYSA-N
XLogP4.74
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.01
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide (CID 58509130) is 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide is Cc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N(C)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is KEJUXZMZRZQZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O3S/c1-17-7-5-11-21(26)23(17)37(35,36)31-22(12-14-33-13-6-9-19(33)15-30)24(34)32(2)16-18-8-3-4-10-20(18)25(27,28)29/h3-11,13,22,31H,12,14,16H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide?
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 553.01 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 58509130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).