N-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C31H30F4N4O6S2 — CID 127026928

IUPACN-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCOc1ccc(CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H30F4N4O6S2/c1-20(22-11-15-27(26(32)17-22)38-46(3,41)42)30(40)36-18-23-12-16-28(31(33,34)35)37-29(23)39(19-21-9-13-24(45-2)14-10-21)47(43,44)25-7-5-4-6-8-25/h4-17,20,38H,18-19H2,1-3H3,(H,36,40)
InChIKeyHSFMUBAUTKMLLS-UHFFFAOYSA-N
MW694.73 g/mol
LogP5.43
Rot. Bonds12

About N-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 127026928) has the molecular formula C31H30F4N4O6S2 and a molecular weight of 694.73 g/mol. Its IUPAC name is N-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID127026928
Molecular FormulaC31H30F4N4O6S2
Molecular Weight694.73 g/mol
Exact Mass694.15
IUPAC NameN-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCOc1ccc(CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H30F4N4O6S2/c1-20(22-11-15-27(26(32)17-22)38-46(3,41)42)30(40)36-18-23-12-16-28(31(33,34)35)37-29(23)39(19-21-9-13-24(45-2)14-10-21)47(43,44)25-7-5-4-6-8-25/h4-17,20,38H,18-19H2,1-3H3,(H,36,40)
InChIKeyHSFMUBAUTKMLLS-UHFFFAOYSA-N
XLogP5.43
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.73
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 127026928) is N-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is COc1ccc(CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is HSFMUBAUTKMLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O6S2/c1-20(22-11-15-27(26(32)17-22)38-46(3,41)42)30(40)36-18-23-12-16-28(31(33,34)35)37-29(23)39(19-21-9-13-24(45-2)14-10-21)47(43,44)25-7-5-4-6-8-25/h4-17,20,38H,18-19H2,1-3H3,(H,36,40).
What are the key properties of N-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 694.73 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 127026928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).