N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

C29H33N3O4S — CID 38009333

IUPACN-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C29H33N3O4S/c1-20-10-11-22(18-26(20)37(35,36)32-16-5-6-17-32)28(34)31-25-9-7-8-24(19-25)30-27(33)21-12-14-23(15-13-21)29(2,3)4/h7-15,18-19H,5-6,16-17H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyXWYFQOWQJMHMGW-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.58
Rot. Bonds6

About N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 38009333) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID38009333
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC NameN-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C29H33N3O4S/c1-20-10-11-22(18-26(20)37(35,36)32-16-5-6-17-32)28(34)31-25-9-7-8-24(19-25)30-27(33)21-12-14-23(15-13-21)29(2,3)4/h7-15,18-19H,5-6,16-17H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyXWYFQOWQJMHMGW-UHFFFAOYSA-N
XLogP5.58
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetamidophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7914517
4-methyl-3-piperidin-1-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4798285
N-(3-chloro-4-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059846
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
N-(4-tert-butylphenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 8779876
N-(4-carbamoylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8885356
N-[3-(methoxymethyl)phenyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 32638426
N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3963878
N-(4-acetylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3319153
N-(4-chlorophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2666218
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475
4-(dimethylamino)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 25443715

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (CID 38009333) is N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is XWYFQOWQJMHMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-20-10-11-22(18-26(20)37(35,36)32-16-5-6-17-32)28(34)31-25-9-7-8-24(19-25)30-27(33)21-12-14-23(15-13-21)29(2,3)4/h7-15,18-19H,5-6,16-17H2,1-4H3,(H,30,33)(H,31,34).
What are the key properties of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 519.67 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 38009333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).