N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide

C32H33N3O4S — CID 43901818

IUPACN-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
SMILESCc1ccc(N(CC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H33N3O4S/c1-23-13-19-28(20-14-23)35(40(38,39)29-11-6-5-7-12-29)22-30(36)33-26-9-8-10-27(21-26)34-31(37)24-15-17-25(18-16-24)32(2,3)4/h5-21H,22H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyTWZSCJQBOSMMCU-UHFFFAOYSA-N
MW555.70 g/mol
LogP6.38
Rot. Bonds8

About N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide

N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide (PubChem CID 43901818) has the molecular formula C32H33N3O4S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
PubChem CID43901818
Molecular FormulaC32H33N3O4S
Molecular Weight555.70 g/mol
Exact Mass555.22
IUPAC NameN-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
SMILESCc1ccc(N(CC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H33N3O4S/c1-23-13-19-28(20-14-23)35(40(38,39)29-11-6-5-7-12-29)22-30(36)33-26-9-8-10-27(21-26)34-31(37)24-15-17-25(18-16-24)32(2,3)4/h5-21H,22H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyTWZSCJQBOSMMCU-UHFFFAOYSA-N
XLogP6.38
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
CID 43902495
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902281
4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
CID 43902609
N-(3-acetamidophenyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30231205
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 99943082
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
CID 43901838
N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 43902057
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 99943824
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43902455
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-methylphenyl)acetamide
CID 1311149
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
CID 43902069
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 1320131

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide (CID 43901818) is N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide is Cc1ccc(N(CC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide?
The InChIKey is TWZSCJQBOSMMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4S/c1-23-13-19-28(20-14-23)35(40(38,39)29-11-6-5-7-12-29)22-30(36)33-26-9-8-10-27(21-26)34-31(37)24-15-17-25(18-16-24)32(2,3)4/h5-21H,22H2,1-4H3,(H,33,36)(H,34,37).
What are the key properties of N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide?
N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide has a molecular weight of 555.70 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 43901818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).