N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C29H33ClFN3O4S — CID 132744430

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H33ClFN3O4S/c1-4-5-18-32-29(36)22(3)33(19-23-10-6-7-11-25(23)30)28(35)20-34(27-13-9-8-12-26(27)31)39(37,38)24-16-14-21(2)15-17-24/h6-17,22H,4-5,18-20H2,1-3H3,(H,32,36)
InChIKeyMEWYEGORILBBEO-UHFFFAOYSA-N
MW574.12 g/mol
LogP5.32
Rot. Bonds12

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

N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132744430) has the molecular formula C29H33ClFN3O4S and a molecular weight of 574.12 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132744430
Molecular FormulaC29H33ClFN3O4S
Molecular Weight574.12 g/mol
Exact Mass573.19
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H33ClFN3O4S/c1-4-5-18-32-29(36)22(3)33(19-23-10-6-7-11-25(23)30)28(35)20-34(27-13-9-8-12-26(27)31)39(37,38)24-16-14-21(2)15-17-24/h6-17,22H,4-5,18-20H2,1-3H3,(H,32,36)
InChIKeyMEWYEGORILBBEO-UHFFFAOYSA-N
XLogP5.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.12
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132751321
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100552405
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100565709
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132744460
N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132754062
(2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562303
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100559569
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100505090
2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132635590
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754770
N-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151560
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132692280

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132744430) is N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is MEWYEGORILBBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O4S/c1-4-5-18-32-29(36)22(3)33(19-23-10-6-7-11-25(23)30)28(35)20-34(27-13-9-8-12-26(27)31)39(37,38)24-16-14-21(2)15-17-24/h6-17,22H,4-5,18-20H2,1-3H3,(H,32,36).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 574.12 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132744430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).