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

C30H36ClN3O5S — CID 132747490

IUPACN-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C30H36ClN3O5S/c1-21-10-14-25(15-11-21)34(40(37,38)27-16-12-24(31)13-17-27)20-28(35)33(22(2)29(36)32-30(3,4)5)19-23-8-7-9-26(18-23)39-6/h7-18,22H,19-20H2,1-6H3,(H,32,36)
InChIKeyKEHYMKAIMOXLCJ-UHFFFAOYSA-N
MW586.15 g/mol
LogP5.18
Rot. Bonds10

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

N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132747490) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID132747490
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC NameN-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C30H36ClN3O5S/c1-21-10-14-25(15-11-21)34(40(37,38)27-16-12-24(31)13-17-27)20-28(35)33(22(2)29(36)32-30(3,4)5)19-23-8-7-9-26(18-23)39-6/h7-18,22H,19-20H2,1-6H3,(H,32,36)
InChIKeyKEHYMKAIMOXLCJ-UHFFFAOYSA-N
XLogP5.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.15
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125061221
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132749753
N-tert-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132747466
2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145864
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132739898
N-tert-butyl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132750760
N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132745642
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100509659
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125054764
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 133153832
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125061494
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100713202

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 132747490) is N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is KEHYMKAIMOXLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-21-10-14-25(15-11-21)34(40(37,38)27-16-12-24(31)13-17-27)20-28(35)33(22(2)29(36)32-30(3,4)5)19-23-8-7-9-26(18-23)39-6/h7-18,22H,19-20H2,1-6H3,(H,32,36).
What are the key properties of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 586.15 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132747490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).