4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide

C32H31Cl2N3O4S — CID 43902495

IUPAC4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C32H31Cl2N3O4S/c1-21-8-14-29(15-9-21)42(40,41)37(28-17-24(33)16-25(34)18-28)20-30(38)35-26-6-5-7-27(19-26)36-31(39)22-10-12-23(13-11-22)32(2,3)4/h5-19H,20H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyFXLXBKWBTCLTON-UHFFFAOYSA-N
MW624.59 g/mol
LogP7.69
Rot. Bonds8

About 4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide

4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide (PubChem CID 43902495) has the molecular formula C32H31Cl2N3O4S and a molecular weight of 624.59 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
PubChem CID43902495
Molecular FormulaC32H31Cl2N3O4S
Molecular Weight624.59 g/mol
Exact Mass623.14
IUPAC Name4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C32H31Cl2N3O4S/c1-21-8-14-29(15-9-21)42(40,41)37(28-17-24(33)16-25(34)18-28)20-30(38)35-26-6-5-7-27(19-26)36-31(39)22-10-12-23(13-11-22)32(2,3)4/h5-19H,20H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyFXLXBKWBTCLTON-UHFFFAOYSA-N
XLogP7.69
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.59
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 43901818
4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
CID 43902609
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902281
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 99943082
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43902455
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(4-ethylphenyl)acetamide
CID 126032259
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344429
N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 43902057
N-(3-acetamidophenyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30231205
N-(3-bromophenyl)-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30171190
4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide
CID 99957213
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126152377

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide (CID 43902495) is 4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide?
The InChIKey is FXLXBKWBTCLTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N3O4S/c1-21-8-14-29(15-9-21)42(40,41)37(28-17-24(33)16-25(34)18-28)20-30(38)35-26-6-5-7-27(19-26)36-31(39)22-10-12-23(13-11-22)32(2,3)4/h5-19H,20H2,1-4H3,(H,35,38)(H,36,39).
What are the key properties of 4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide?
4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide has a molecular weight of 624.59 g/mol, XLogP of 7.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 43902495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).