N-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide

C26H33FN4O4S — CID 155136426

IUPACN-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(NC(C)(C)C3CCOCC3)[nH]c2C)cc1S(=O)(=O)Nc1c(C)cccc1F
InChIInChI=1S/C26H33FN4O4S/c1-16-7-6-8-20(27)23(16)31-36(32,33)22-15-18(9-10-21(22)34-5)24-17(2)28-25(29-24)30-26(3,4)19-11-13-35-14-12-19/h6-10,15,19,31H,11-14H2,1-5H3,(H2,28,29,30)
InChIKeyIHVJLVSWKQMOAY-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.26
Rot. Bonds8

About N-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide

N-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide (PubChem CID 155136426) has the molecular formula C26H33FN4O4S and a molecular weight of 516.64 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide
PubChem CID155136426
Molecular FormulaC26H33FN4O4S
Molecular Weight516.64 g/mol
Exact Mass516.22
IUPAC NameN-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(NC(C)(C)C3CCOCC3)[nH]c2C)cc1S(=O)(=O)Nc1c(C)cccc1F
InChIInChI=1S/C26H33FN4O4S/c1-16-7-6-8-20(27)23(16)31-36(32,33)22-15-18(9-10-21(22)34-5)24-17(2)28-25(29-24)30-26(3,4)19-11-13-35-14-12-19/h6-10,15,19,31H,11-14H2,1-5H3,(H2,28,29,30)
InChIKeyIHVJLVSWKQMOAY-UHFFFAOYSA-N
XLogP5.26
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-oxopiperidin-4-yl)benzenesulfonamide
CID 155136490
2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 155136681
2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide
CID 164771383
ethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate
CID 20941007
2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide
CID 154644812
N-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide
CID 46394961
N-(2,6-difluorophenyl)-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 99490419
N-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide
CID 130383735
N-cyclopentyl-5-[2-(methanesulfonamido)phenyl]-2-methoxybenzenesulfonamide
CID 122191039
2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 20935126
2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide
CID 27658198
N-(4-fluoro-2-methylphenyl)-2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 20935107

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide?
The IUPAC name of N-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide (CID 155136426) is N-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide?
The canonical SMILES for N-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide is COc1ccc(-c2nc(NC(C)(C)C3CCOCC3)[nH]c2C)cc1S(=O)(=O)Nc1c(C)cccc1F.
What is the InChIKey of N-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide?
The InChIKey is IHVJLVSWKQMOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4S/c1-16-7-6-8-20(27)23(16)31-36(32,33)22-15-18(9-10-21(22)34-5)24-17(2)28-25(29-24)30-26(3,4)19-11-13-35-14-12-19/h6-10,15,19,31H,11-14H2,1-5H3,(H2,28,29,30).
What are the key properties of N-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide?
N-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide has a molecular weight of 516.64 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-6-methylphenyl)-2-methoxy-5-[5-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1H-imidazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 155136426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).