4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide

C22H25ClN2O2S — CID 3925857

IUPAC4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(Cn2cccc2CN(C(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClN2O2S/c1-17(2)25(28(26,27)22-12-10-20(23)11-13-22)16-21-5-4-14-24(21)15-19-8-6-18(3)7-9-19/h4-14,17H,15-16H2,1-3H3
InChIKeyVKGTYLOSABMJSR-UHFFFAOYSA-N
MW416.97 g/mol
LogP5.10
Rot. Bonds7

About 4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide

4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 3925857) has the molecular formula C22H25ClN2O2S and a molecular weight of 416.97 g/mol. Its IUPAC name is 4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID3925857
Molecular FormulaC22H25ClN2O2S
Molecular Weight416.97 g/mol
Exact Mass416.13
IUPAC Name4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(Cn2cccc2CN(C(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClN2O2S/c1-17(2)25(28(26,27)22-12-10-20(23)11-13-22)16-21-5-4-14-24(21)15-19-8-6-18(3)7-9-19/h4-14,17H,15-16H2,1-3H3
InChIKeyVKGTYLOSABMJSR-UHFFFAOYSA-N
XLogP5.10
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide
CID 53000346
N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide
CID 3546856
2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylpropanamide
CID 42762771
N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 42762739
N-[(4-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3959248
4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437
4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829614
(4-chlorophenyl)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methanone
CID 177375481
methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
CID 42795112
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(1-phenylethyl)acetamide
CID 2918788
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide
CID 2292687

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide (CID 3925857) is 4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide is Cc1ccc(Cn2cccc2CN(C(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is VKGTYLOSABMJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S/c1-17(2)25(28(26,27)22-12-10-20(23)11-13-22)16-21-5-4-14-24(21)15-19-8-6-18(3)7-9-19/h4-14,17H,15-16H2,1-3H3.
What are the key properties of 4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 416.97 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 3925857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).