N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C29H33ClFN3O5S — CID 133151617

IUPACN-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H33ClFN3O5S/c1-4-5-18-32-29(36)21(2)33(19-22-8-6-7-9-27(22)31)28(35)20-34(24-12-10-23(30)11-13-24)40(37,38)26-16-14-25(39-3)15-17-26/h6-17,21H,4-5,18-20H2,1-3H3,(H,32,36)
InChIKeyHYPWTTPQZHCEAT-UHFFFAOYSA-N
MW590.12 g/mol
LogP5.02
Rot. Bonds13

About N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 133151617) has the molecular formula C29H33ClFN3O5S and a molecular weight of 590.12 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID133151617
Molecular FormulaC29H33ClFN3O5S
Molecular Weight590.12 g/mol
Exact Mass589.18
IUPAC NameN-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H33ClFN3O5S/c1-4-5-18-32-29(36)21(2)33(19-22-8-6-7-9-27(22)31)28(35)20-34(24-12-10-23(30)11-13-24)40(37,38)26-16-14-25(39-3)15-17-26/h6-17,21H,4-5,18-20H2,1-3H3,(H,32,36)
InChIKeyHYPWTTPQZHCEAT-UHFFFAOYSA-N
XLogP5.02
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.12
LogP ≤ 55.02
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

(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100561332
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100559867
2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132628457
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132626552
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100627417
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132631222
N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133151631
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100559569
N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 132625409
(2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125074593
(2R)-N-butyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100561248
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526193

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 133151617) is N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is HYPWTTPQZHCEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O5S/c1-4-5-18-32-29(36)21(2)33(19-22-8-6-7-9-27(22)31)28(35)20-34(24-12-10-23(30)11-13-24)40(37,38)26-16-14-25(39-3)15-17-26/h6-17,21H,4-5,18-20H2,1-3H3,(H,32,36).
What are the key properties of N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 590.12 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 133151617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).