N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide

C24H32ClN3O4S — CID 132945743

IUPACN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H32ClN3O4S/c1-17-7-13-21(14-8-17)33(31,32)27(6)16-22(29)28(15-19-9-11-20(25)12-10-19)18(2)23(30)26-24(3,4)5/h7-14,18H,15-16H2,1-6H3,(H,26,30)
InChIKeyXWYUQWHWZPOWOY-UHFFFAOYSA-N
MW494.06 g/mol
LogP3.60
Rot. Bonds8

About N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide (PubChem CID 132945743) has the molecular formula C24H32ClN3O4S and a molecular weight of 494.06 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
PubChem CID132945743
Molecular FormulaC24H32ClN3O4S
Molecular Weight494.06 g/mol
Exact Mass493.18
IUPAC NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H32ClN3O4S/c1-17-7-13-21(14-8-17)33(31,32)27(6)16-22(29)28(15-19-9-11-20(25)12-10-19)18(2)23(30)26-24(3,4)5/h7-14,18H,15-16H2,1-6H3,(H,26,30)
InChIKeyXWYUQWHWZPOWOY-UHFFFAOYSA-N
XLogP3.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125073246
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 132724400
2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propan-2-ylpropanamide
CID 132944750
(2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 125061728
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754835
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132739987
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125075481
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125068821
2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146183
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132739898
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754833
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132743539

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide (CID 132945743) is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
The InChIKey is XWYUQWHWZPOWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O4S/c1-17-7-13-21(14-8-17)33(31,32)27(6)16-22(29)28(15-19-9-11-20(25)12-10-19)18(2)23(30)26-24(3,4)5/h7-14,18H,15-16H2,1-6H3,(H,26,30).
What are the key properties of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide has a molecular weight of 494.06 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide is sourced from PubChem (CID 132945743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).