N-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide

C22H20ClF3N2O3S — CID 67575238

IUPACN-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
SMILESCc1c(C(=O)c2ccc(C(F)(F)F)cc2)[nH]c(C(C)c2ccc(NS(C)(=O)=O)cc2)c1Cl
InChIInChI=1S/C22H20ClF3N2O3S/c1-12(14-6-10-17(11-7-14)28-32(3,30)31)19-18(23)13(2)20(27-19)21(29)15-4-8-16(9-5-15)22(24,25)26/h4-12,27-28H,1-3H3
InChIKeyJXNFYHRINBBSAX-UHFFFAOYSA-N
MW484.93 g/mol
LogP5.75
Rot. Bonds6

About N-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide

N-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide (PubChem CID 67575238) has the molecular formula C22H20ClF3N2O3S and a molecular weight of 484.93 g/mol. Its IUPAC name is N-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
PubChem CID67575238
Molecular FormulaC22H20ClF3N2O3S
Molecular Weight484.93 g/mol
Exact Mass484.08
IUPAC NameN-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
SMILESCc1c(C(=O)c2ccc(C(F)(F)F)cc2)[nH]c(C(C)c2ccc(NS(C)(=O)=O)cc2)c1Cl
InChIInChI=1S/C22H20ClF3N2O3S/c1-12(14-6-10-17(11-7-14)28-32(3,30)31)19-18(23)13(2)20(27-19)21(29)15-4-8-16(9-5-15)22(24,25)26/h4-12,27-28H,1-3H3
InChIKeyJXNFYHRINBBSAX-UHFFFAOYSA-N
XLogP5.75
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.93
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]propan-2-yl]phenyl]methanesulfonamide
CID 54117494
N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide
CID 23286016
N-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
CID 23286002
N-[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]phenyl]methanesulfonamide
CID 21486683
4-propan-2-yl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3791590
N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzamide
CID 71144622
N-[4-(2-chlorobenzoyl)phenyl]methanesulfonamide
CID 43339036
(E)-1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858524
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
N-[4-[1-hydroxy-2-(methylamino)propyl]phenyl]methanesulfonamide
CID 24377
methyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate
CID 23285868
2-(4-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 42909302

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide (CID 67575238) is N-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide is Cc1c(C(=O)c2ccc(C(F)(F)F)cc2)[nH]c(C(C)c2ccc(NS(C)(=O)=O)cc2)c1Cl.
What is the InChIKey of N-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide?
The InChIKey is JXNFYHRINBBSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O3S/c1-12(14-6-10-17(11-7-14)28-32(3,30)31)19-18(23)13(2)20(27-19)21(29)15-4-8-16(9-5-15)22(24,25)26/h4-12,27-28H,1-3H3.
What are the key properties of N-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide?
N-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide has a molecular weight of 484.93 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67575238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).