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

C22H23ClN2O3S — CID 23286002

IUPACN-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
SMILESCc1ccc(C(=O)c2[nH]c(C(C)c3ccc(NS(C)(=O)=O)cc3Cl)cc2C)cc1
InChIInChI=1S/C22H23ClN2O3S/c1-13-5-7-16(8-6-13)22(26)21-14(2)11-20(24-21)15(3)18-10-9-17(12-19(18)23)25-29(4,27)28/h5-12,15,24-25H,1-4H3
InChIKeyJTBAFGGCQKEYSJ-UHFFFAOYSA-N
MW430.96 g/mol
LogP5.04
Rot. Bonds6

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

N-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide (PubChem CID 23286002) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
PubChem CID23286002
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC NameN-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
SMILESCc1ccc(C(=O)c2[nH]c(C(C)c3ccc(NS(C)(=O)=O)cc3Cl)cc2C)cc1
InChIInChI=1S/C22H23ClN2O3S/c1-13-5-7-16(8-6-13)22(26)21-14(2)11-20(24-21)15(3)18-10-9-17(12-19(18)23)25-29(4,27)28/h5-12,15,24-25H,1-4H3
InChIKeyJTBAFGGCQKEYSJ-UHFFFAOYSA-N
XLogP5.04
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
CID 23286031
N-[4-[1-(5-benzoyl-1H-pyrrol-2-yl)ethyl]-3-chlorophenyl]methanesulfonamide
CID 23285808
N-[6-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3-pyridinyl]methanesulfonamide
CID 23285892
N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide
CID 23286016
N-[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]propan-2-yl]phenyl]methanesulfonamide
CID 54117494
3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid
CID 23285837
methyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate
CID 23285868
4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid
CID 23285900
N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide
CID 23285798
3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one
CID 19958386
2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate
CID 23285865
2-chloro-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-(methanesulfonamido)benzamide
CID 30399426

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide (CID 23286002) is N-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide is Cc1ccc(C(=O)c2[nH]c(C(C)c3ccc(NS(C)(=O)=O)cc3Cl)cc2C)cc1.
What is the InChIKey of N-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide?
The InChIKey is JTBAFGGCQKEYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-13-5-7-16(8-6-13)22(26)21-14(2)11-20(24-21)15(3)18-10-9-17(12-19(18)23)25-29(4,27)28/h5-12,15,24-25H,1-4H3.
What are the key properties of N-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide?
N-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide has a molecular weight of 430.96 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 23286002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).