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

C30H36FN3O6S — CID 133151631

IUPACN-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H36FN3O6S/c1-5-6-19-32-30(36)22(2)33(20-23-11-7-8-12-26(23)31)29(35)21-34(27-13-9-10-14-28(27)40-4)41(37,38)25-17-15-24(39-3)16-18-25/h7-18,22H,5-6,19-21H2,1-4H3,(H,32,36)
InChIKeyQTPCXMHNLIBCLW-UHFFFAOYSA-N
MW585.70 g/mol
LogP4.37
Rot. Bonds14

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

N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 133151631) has the molecular formula C30H36FN3O6S and a molecular weight of 585.70 g/mol. Its IUPAC name is N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID133151631
Molecular FormulaC30H36FN3O6S
Molecular Weight585.70 g/mol
Exact Mass585.23
IUPAC NameN-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H36FN3O6S/c1-5-6-19-32-30(36)22(2)33(20-23-11-7-8-12-26(23)31)29(35)21-34(27-13-9-10-14-28(27)40-4)41(37,38)25-17-15-24(39-3)16-18-25/h7-18,22H,5-6,19-21H2,1-4H3,(H,32,36)
InChIKeyQTPCXMHNLIBCLW-UHFFFAOYSA-N
XLogP4.37
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.70
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133205253
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100561677
N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151617
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100559867
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133152242
2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132693868
2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132628457
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133174814
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132693887
2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132697090
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100524307
(2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562303

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 133151631) is N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is QTPCXMHNLIBCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O6S/c1-5-6-19-32-30(36)22(2)33(20-23-11-7-8-12-26(23)31)29(35)21-34(27-13-9-10-14-28(27)40-4)41(37,38)25-17-15-24(39-3)16-18-25/h7-18,22H,5-6,19-21H2,1-4H3,(H,32,36).
What are the key properties of N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 585.70 g/mol, XLogP of 4.37, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 133151631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).