N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide

C29H32Cl2FN3O5S — CID 132754545

IUPACN-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H32Cl2FN3O5S/c1-5-19(2)33-29(37)20(3)34(17-21-6-15-26(30)27(31)16-21)28(36)18-35(23-9-7-22(32)8-10-23)41(38,39)25-13-11-24(40-4)12-14-25/h6-16,19-20H,5,17-18H2,1-4H3,(H,33,37)
InChIKeyUMVLYJCGTMRUNX-UHFFFAOYSA-N
MW624.56 g/mol
LogP5.67
Rot. Bonds12

About N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132754545) has the molecular formula C29H32Cl2FN3O5S and a molecular weight of 624.56 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132754545
Molecular FormulaC29H32Cl2FN3O5S
Molecular Weight624.56 g/mol
Exact Mass623.14
IUPAC NameN-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H32Cl2FN3O5S/c1-5-19(2)33-29(37)20(3)34(17-21-6-15-26(30)27(31)16-21)28(36)18-35(23-9-7-22(32)8-10-23)41(38,39)25-13-11-24(40-4)12-14-25/h6-16,19-20H,5,17-18H2,1-4H3,(H,33,37)
InChIKeyUMVLYJCGTMRUNX-UHFFFAOYSA-N
XLogP5.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 125087664
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133259836
(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)-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-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132743056
N-butan-2-yl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132743054
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125078412
2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132697213
(2S)-2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125098172
(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

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132754545) is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is UMVLYJCGTMRUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2FN3O5S/c1-5-19(2)33-29(37)20(3)34(17-21-6-15-26(30)27(31)16-21)28(36)18-35(23-9-7-22(32)8-10-23)41(38,39)25-13-11-24(40-4)12-14-25/h6-16,19-20H,5,17-18H2,1-4H3,(H,33,37).
What are the key properties of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 624.56 g/mol, XLogP of 5.67, 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-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132754545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).