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

C31H30F4N4O5S2 — CID 127026929

IUPACN-[[2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCc1ccc(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/C31H30F4N4O5S2/c1-20-9-11-22(12-10-20)19-39(46(43,44)25-7-5-4-6-8-25)29-24(14-16-28(37-29)31(33,34)35)18-36-30(40)21(2)23-13-15-27(26(32)17-23)38-45(3,41)42/h4-17,21,38H,18-19H2,1-3H3,(H,36,40)
InChIKeyFBJLCAQHSGXDHX-UHFFFAOYSA-N
MW678.73 g/mol
LogP5.73
Rot. Bonds11

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

N-[[2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 127026929) has the molecular formula C31H30F4N4O5S2 and a molecular weight of 678.73 g/mol. Its IUPAC name is N-[[2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID127026929
Molecular FormulaC31H30F4N4O5S2
Molecular Weight678.73 g/mol
Exact Mass678.16
IUPAC NameN-[[2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCc1ccc(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/C31H30F4N4O5S2/c1-20-9-11-22(12-10-20)19-39(46(43,44)25-7-5-4-6-8-25)29-24(14-16-28(37-29)31(33,34)35)18-36-30(40)21(2)23-13-15-27(26(32)17-23)38-45(3,41)42/h4-17,21,38H,18-19H2,1-3H3,(H,36,40)
InChIKeyFBJLCAQHSGXDHX-UHFFFAOYSA-N
XLogP5.73
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.73
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]methyl]propanamide
CID 58873411
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 66644459
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide
CID 25103754
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[(4-iodophenyl)methyl]propanamide
CID 57403413
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71534546
(2R)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 89455477
(2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 89455585
2-cyclobutyl-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
CID 25104001
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 122194341
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide
CID 25104589
2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 175257437
2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174556950

Frequently Asked Questions

What is the IUPAC name of N-[[2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 127026929) is N-[[2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is Cc1ccc(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-methylphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is FBJLCAQHSGXDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O5S2/c1-20-9-11-22(12-10-20)19-39(46(43,44)25-7-5-4-6-8-25)29-24(14-16-28(37-29)31(33,34)35)18-36-30(40)21(2)23-13-15-27(26(32)17-23)38-45(3,41)42/h4-17,21,38H,18-19H2,1-3H3,(H,36,40).
What are the key properties of N-[[2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 678.73 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 127026929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).