2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide

C27H32FN3O4S — CID 132681980

IUPAC2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C27H32FN3O4S/c1-4-17-29-27(33)24(5-2)30(18-20-13-15-22(28)16-14-20)26(32)19-31(36(3,34)35)25-12-8-10-21-9-6-7-11-23(21)25/h6-16,24H,4-5,17-19H2,1-3H3,(H,29,33)
InChIKeyKMMKYXMLSNYTIO-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.08
Rot. Bonds11

About 2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide

2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide (PubChem CID 132681980) has the molecular formula C27H32FN3O4S and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide
PubChem CID132681980
Molecular FormulaC27H32FN3O4S
Molecular Weight513.64 g/mol
Exact Mass513.21
IUPAC Name2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C27H32FN3O4S/c1-4-17-29-27(33)24(5-2)30(18-20-13-15-22(28)16-14-20)26(32)19-31(36(3,34)35)25-12-8-10-21-9-6-7-11-23(21)25/h6-16,24H,4-5,17-19H2,1-3H3,(H,29,33)
InChIKeyKMMKYXMLSNYTIO-UHFFFAOYSA-N
XLogP4.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide
CID 100539316
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide
CID 132732960
(2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
CID 100582318
2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132729152
(2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539027
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132678888
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132680710
2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132676411
(2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 125066222
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125087610
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100579314
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132740034

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide (CID 132681980) is 2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide?
The InChIKey is KMMKYXMLSNYTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4S/c1-4-17-29-27(33)24(5-2)30(18-20-13-15-22(28)16-14-20)26(32)19-31(36(3,34)35)25-12-8-10-21-9-6-7-11-23(21)25/h6-16,24H,4-5,17-19H2,1-3H3,(H,29,33).
What are the key properties of 2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide?
2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide has a molecular weight of 513.64 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132681980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).