4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide

C27H28N2O4S — CID 112832711

IUPAC4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)Nc3c(C)cccc3C(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C27H28N2O4S/c1-19-8-14-23(15-9-19)34(32,33)18-21-10-12-22(13-11-21)26(30)28-25-20(2)6-5-7-24(25)27(31)29-16-3-4-17-29/h5-15H,3-4,16-18H2,1-2H3,(H,28,30)
InChIKeyGGJSWKACXGUAMX-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.77
Rot. Bonds6

About 4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide

4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide (PubChem CID 112832711) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
PubChem CID112832711
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)Nc3c(C)cccc3C(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C27H28N2O4S/c1-19-8-14-23(15-9-19)34(32,33)18-21-10-12-22(13-11-21)26(30)28-25-20(2)6-5-7-24(25)27(31)29-16-3-4-17-29/h5-15H,3-4,16-18H2,1-2H3,(H,28,30)
InChIKeyGGJSWKACXGUAMX-UHFFFAOYSA-N
XLogP4.77
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 86980033
4-acetyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 43069430
4-[(4-methylphenyl)sulfonylmethyl]-N-(5-piperidin-1-yl-2-pyridinyl)benzamide
CID 78899579
methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate
CID 43069472
3-[methoxy(methyl)sulfamoyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55672469
4-methoxy-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55643343
4-ethyl-N'-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]benzohydrazide
CID 78888892
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
2,5-dichloro-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55643315
N-(2,6-dimethylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 109061714
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55672408
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-4-(morpholin-4-ylsulfonylmethyl)benzamide
CID 43886199

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide (CID 112832711) is 4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide is Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)Nc3c(C)cccc3C(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The InChIKey is GGJSWKACXGUAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-19-8-14-23(15-9-19)34(32,33)18-21-10-12-22(13-11-21)26(30)28-25-20(2)6-5-7-24(25)27(31)29-16-3-4-17-29/h5-15H,3-4,16-18H2,1-2H3,(H,28,30).
What are the key properties of 4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide?
4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide has a molecular weight of 476.60 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 112832711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).