N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide

C25H24N4O6S — CID 169079202

IUPACN-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide
SMILESC#CC(=O)NCc1ccnc(-c2cc(C)cc(C(=O)NNS(=O)(=O)c3c(OC)cccc3OC)c2)c1
InChIInChI=1S/C25H24N4O6S/c1-5-23(30)27-15-17-9-10-26-20(13-17)18-11-16(2)12-19(14-18)25(31)28-29-36(32,33)24-21(34-3)7-6-8-22(24)35-4/h1,6-14,29H,15H2,2-4H3,(H,27,30)(H,28,31)
InChIKeyWSIQUCMLVGNZCR-UHFFFAOYSA-N
MW508.56 g/mol
LogP1.95
Rot. Bonds9

About N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide

N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide (PubChem CID 169079202) has the molecular formula C25H24N4O6S and a molecular weight of 508.56 g/mol. Its IUPAC name is N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide
PubChem CID169079202
Molecular FormulaC25H24N4O6S
Molecular Weight508.56 g/mol
Exact Mass508.14
IUPAC NameN-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide
SMILESC#CC(=O)NCc1ccnc(-c2cc(C)cc(C(=O)NNS(=O)(=O)c3c(OC)cccc3OC)c2)c1
InChIInChI=1S/C25H24N4O6S/c1-5-23(30)27-15-17-9-10-26-20(13-17)18-11-16(2)12-19(14-18)25(31)28-29-36(32,33)24-21(34-3)7-6-8-22(24)35-4/h1,6-14,29H,15H2,2-4H3,(H,27,30)(H,28,31)
InChIKeyWSIQUCMLVGNZCR-UHFFFAOYSA-N
XLogP1.95
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide
CID 176885220
N-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-ynamide
CID 176885216
N-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide
CID 169217727
N-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide
CID 176885204
3-(2-methoxyphenyl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 121165473
tert-butyl N-[[2-[3-(hydrazinecarbonyl)-5-methoxyphenyl]-4-pyridinyl]methyl]carbamate
CID 176885210
1-(2-methoxyphenyl)-3-[(2-thiophen-3-yl-4-pyridinyl)methyl]urea
CID 91625691
2-amino-6-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]benzamide
CID 81394679
2-(2-methylphenoxy)-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]acetamide
CID 91625620
3,4-dimethoxy-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide
CID 8523716
3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid
CID 108767636
N'-(2-fluorophenyl)sulfonyl-3-methoxy-5-pyridin-2-ylbenzohydrazide
CID 135298631

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide?
The IUPAC name of N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide (CID 169079202) is N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide.
What is the SMILES notation for N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide?
The canonical SMILES for N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide is C#CC(=O)NCc1ccnc(-c2cc(C)cc(C(=O)NNS(=O)(=O)c3c(OC)cccc3OC)c2)c1.
What is the InChIKey of N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide?
The InChIKey is WSIQUCMLVGNZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6S/c1-5-23(30)27-15-17-9-10-26-20(13-17)18-11-16(2)12-19(14-18)25(31)28-29-36(32,33)24-21(34-3)7-6-8-22(24)35-4/h1,6-14,29H,15H2,2-4H3,(H,27,30)(H,28,31).
What are the key properties of N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide?
N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide has a molecular weight of 508.56 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-[[(2,6-dimethoxyphenyl)sulfonylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide is sourced from PubChem (CID 169079202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).