2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

C29H33ClFN3O5S — CID 132694001

IUPAC2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H33ClFN3O5S/c1-4-17-32-29(36)27(5-2)33(19-21-9-11-23(31)12-10-21)28(35)20-34(24-8-6-7-22(30)18-24)40(37,38)26-15-13-25(39-3)14-16-26/h6-16,18,27H,4-5,17,19-20H2,1-3H3,(H,32,36)
InChIKeyHOSFBUUEZYDDNC-UHFFFAOYSA-N
MW590.12 g/mol
LogP5.02
Rot. Bonds13

About 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132694001) has the molecular formula C29H33ClFN3O5S and a molecular weight of 590.12 g/mol. Its IUPAC name is 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID132694001
Molecular FormulaC29H33ClFN3O5S
Molecular Weight590.12 g/mol
Exact Mass589.18
IUPAC Name2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H33ClFN3O5S/c1-4-17-32-29(36)27(5-2)33(19-21-9-11-23(31)12-10-21)28(35)20-34(24-8-6-7-22(30)18-24)40(37,38)26-15-13-25(39-3)14-16-26/h6-16,18,27H,4-5,17,19-20H2,1-3H3,(H,32,36)
InChIKeyHOSFBUUEZYDDNC-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

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Related Compounds

(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100574270
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100608256
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132681528
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100620602
N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132748127
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100577970
(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100540473
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100579314
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132692146
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100503426
(2S)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 100580157
2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 132691160

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (CID 132694001) is 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is HOSFBUUEZYDDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O5S/c1-4-17-32-29(36)27(5-2)33(19-21-9-11-23(31)12-10-21)28(35)20-34(24-8-6-7-22(30)18-24)40(37,38)26-15-13-25(39-3)14-16-26/h6-16,18,27H,4-5,17,19-20H2,1-3H3,(H,32,36).
What are the key properties of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide 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 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132694001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).