2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

C23H30ClN3O4S — CID 132725057

IUPAC2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O4S/c1-17(22(29)25-23(2,3)4)26(15-18-11-7-6-8-12-18)21(28)16-27(32(5,30)31)20-14-10-9-13-19(20)24/h6-14,17H,15-16H2,1-5H3,(H,25,29)
InChIKeyZHYBCWRDQZWMOJ-UHFFFAOYSA-N
MW480.03 g/mol
LogP3.44
Rot. Bonds8

About 2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 132725057) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
PubChem CID132725057
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O4S/c1-17(22(29)25-23(2,3)4)26(15-18-11-7-6-8-12-18)21(28)16-27(32(5,30)31)20-14-10-9-13-19(20)24/h6-14,17H,15-16H2,1-5H3,(H,25,29)
InChIKeyZHYBCWRDQZWMOJ-UHFFFAOYSA-N
XLogP3.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125096448
(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100518221
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125086842
N-tert-butyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132741335
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
CID 125075518
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132742578
(2R)-N-tert-butyl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 125073289
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132733293
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132736486
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132752417
N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132986601
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132723303

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (CID 132725057) is 2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is ZHYBCWRDQZWMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-17(22(29)25-23(2,3)4)26(15-18-11-7-6-8-12-18)21(28)16-27(32(5,30)31)20-14-10-9-13-19(20)24/h6-14,17H,15-16H2,1-5H3,(H,25,29).
What are the key properties of 2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 480.03 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132725057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).