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

C29H33ClFN3O5S — CID 132748127

IUPACN-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H33ClFN3O5S/c1-5-20(2)32-29(36)21(3)33(18-22-9-11-24(31)12-10-22)28(35)19-34(25-8-6-7-23(30)17-25)40(37,38)27-15-13-26(39-4)14-16-27/h6-17,20-21H,5,18-19H2,1-4H3,(H,32,36)
InChIKeyPKEISGSVDJPEOX-UHFFFAOYSA-N
MW590.12 g/mol
LogP5.01
Rot. Bonds12

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

N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 132748127) has the molecular formula C29H33ClFN3O5S and a molecular weight of 590.12 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
PubChem CID132748127
Molecular FormulaC29H33ClFN3O5S
Molecular Weight590.12 g/mol
Exact Mass589.18
IUPAC NameN-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H33ClFN3O5S/c1-5-20(2)32-29(36)21(3)33(18-22-9-11-24(31)12-10-22)28(35)19-34(25-8-6-7-23(30)17-25)40(37,38)27-15-13-26(39-4)14-16-27/h6-17,20-21H,5,18-19H2,1-4H3,(H,32,36)
InChIKeyPKEISGSVDJPEOX-UHFFFAOYSA-N
XLogP5.01
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.12
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132692146
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125103678
(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100519827
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125082720
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754545
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132694001
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100712029
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125096352
N-butan-2-yl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132750034
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100611163
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 100571087
N-butan-2-yl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132743054

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 132748127) is N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The InChIKey is PKEISGSVDJPEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O5S/c1-5-20(2)32-29(36)21(3)33(18-22-9-11-24(31)12-10-22)28(35)19-34(25-8-6-7-23(30)17-25)40(37,38)27-15-13-26(39-4)14-16-27/h6-17,20-21H,5,18-19H2,1-4H3,(H,32,36).
What are the key properties of N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 590.12 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 132748127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).