N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide

C22H23ClN2O4S — CID 70103781

IUPACN-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide
SMILESCc1cc(Cc2ccc(NS(=O)(=O)CCO)cc2)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O4S/c1-15-13-20(25(2)21(15)22(27)17-5-7-18(23)8-6-17)14-16-3-9-19(10-4-16)24-30(28,29)12-11-26/h3-10,13,24,26H,11-12,14H2,1-2H3
InChIKeyKHHHENYHPWJROQ-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.54
Rot. Bonds8

About N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide

N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 70103781) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide
PubChem CID70103781
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC NameN-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide
SMILESCc1cc(Cc2ccc(NS(=O)(=O)CCO)cc2)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O4S/c1-15-13-20(25(2)21(15)22(27)17-5-7-18(23)8-6-17)14-16-3-9-19(10-4-16)24-30(28,29)12-11-26/h3-10,13,24,26H,11-12,14H2,1-2H3
InChIKeyKHHHENYHPWJROQ-UHFFFAOYSA-N
XLogP3.54
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)-[5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrol-2-yl]methanone
CID 15870201
N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide
CID 70104608
N-[4-[[1,4-dimethyl-5-(2-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
CID 70101609
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate
CID 67900085
(4-chlorophenyl)-[5-[(6-methoxypyridazin-3-yl)methyl]-1,3-dimethylpyrrol-2-yl]methanone
CID 67753185
methyl 5-(4-chlorobenzoyl)-2-[[4-(methanesulfonamido)phenyl]methyl]-1,4-dimethylpyrrole-3-carboxylate
CID 67574209
3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 67724071
6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one
CID 67722309
1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea
CID 67611339
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]-N-pyridin-2-ylacetamide
CID 13277467
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 67705084
(2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 70468981

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide?
The IUPAC name of N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide (CID 70103781) is N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide.
What is the SMILES notation for N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide?
The canonical SMILES for N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide is Cc1cc(Cc2ccc(NS(=O)(=O)CCO)cc2)n(C)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide?
The InChIKey is KHHHENYHPWJROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-15-13-20(25(2)21(15)22(27)17-5-7-18(23)8-6-17)14-16-3-9-19(10-4-16)24-30(28,29)12-11-26/h3-10,13,24,26H,11-12,14H2,1-2H3.
What are the key properties of N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide?
N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 446.96 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 70103781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).