N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C30H36ClN3O4S — CID 132743491

IUPACN-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1cccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C30H36ClN3O4S/c1-22-10-9-13-26(20-22)34(39(37,38)27-16-14-25(31)15-17-27)21-28(35)33(19-18-24-11-7-6-8-12-24)23(2)29(36)32-30(3,4)5/h6-17,20,23H,18-19,21H2,1-5H3,(H,32,36)
InChIKeyQJOUWBVVEOMZIW-UHFFFAOYSA-N
MW570.16 g/mol
LogP5.22
Rot. Bonds10

About N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide

N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 132743491) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID132743491
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC NameN-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1cccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C30H36ClN3O4S/c1-22-10-9-13-26(20-22)34(39(37,38)27-16-14-25(31)15-17-27)21-28(35)33(19-18-24-11-7-6-8-12-24)23(2)29(36)32-30(3,4)5/h6-17,20,23H,18-19,21H2,1-5H3,(H,32,36)
InChIKeyQJOUWBVVEOMZIW-UHFFFAOYSA-N
XLogP5.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132739882
(2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125052822
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132743539
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153706
2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132685493
(2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100722222
(2R)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125050071
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132739967
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133153749
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132692301
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 132738348
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125062459

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 132743491) is N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide is Cc1cccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is QJOUWBVVEOMZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-22-10-9-13-26(20-22)34(39(37,38)27-16-14-25(31)15-17-27)21-28(35)33(19-18-24-11-7-6-8-12-24)23(2)29(36)32-30(3,4)5/h6-17,20,23H,18-19,21H2,1-5H3,(H,32,36).
What are the key properties of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 570.16 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 132743491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).