(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide

C24H32ClN3O5S — CID 100553441

IUPAC(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C24H32ClN3O5S/c1-5-6-13-26-24(30)18(2)27(16-19-9-7-10-20(25)14-19)23(29)17-28(34(4,31)32)21-11-8-12-22(15-21)33-3/h7-12,14-15,18H,5-6,13,16-17H2,1-4H3,(H,26,30)/t18-/m1/s1
InChIKeyWPVOIEMGDMYTES-GOSISDBHSA-N
MW510.06 g/mol
LogP3.45
Rot. Bonds12

About (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide

(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 100553441) has the molecular formula C24H32ClN3O5S and a molecular weight of 510.06 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID100553441
Molecular FormulaC24H32ClN3O5S
Molecular Weight510.06 g/mol
Exact Mass509.18
IUPAC Name(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C24H32ClN3O5S/c1-5-6-13-26-24(30)18(2)27(16-19-9-7-10-20(25)14-19)23(29)17-28(34(4,31)32)21-11-8-12-22(15-21)33-3/h7-12,14-15,18H,5-6,13,16-17H2,1-4H3,(H,26,30)/t18-/m1/s1
InChIKeyWPVOIEMGDMYTES-GOSISDBHSA-N
XLogP3.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.06
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100715220
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132737173
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132737176
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133151362
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133151311
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132619431
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100555339
N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133151319
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100602912
(2R)-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100518580
2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132676394
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100606762

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 100553441) is (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is WPVOIEMGDMYTES-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32ClN3O5S/c1-5-6-13-26-24(30)18(2)27(16-19-9-7-10-20(25)14-19)23(29)17-28(34(4,31)32)21-11-8-12-22(15-21)33-3/h7-12,14-15,18H,5-6,13,16-17H2,1-4H3,(H,26,30)/t18-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 510.06 g/mol, XLogP of 3.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100553441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).