4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride

C29H26FN3O5S — CID 177150065

IUPAC4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride
SMILESCc1cc(S(=O)(=O)F)ccc1C(=O)Nc1cccc(-c2cccc(NC(=O)c3ccc(CO)cn3)c2C)c1C
InChIInChI=1S/C29H26FN3O5S/c1-17-14-21(39(30,37)38)11-12-22(17)28(35)32-25-8-4-6-23(18(25)2)24-7-5-9-26(19(24)3)33-29(36)27-13-10-20(16-34)15-31-27/h4-15,34H,16H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyOGYZBQBXDYQPPP-UHFFFAOYSA-N
MW547.61 g/mol
LogP5.33
Rot. Bonds7

About 4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride

4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride (PubChem CID 177150065) has the molecular formula C29H26FN3O5S and a molecular weight of 547.61 g/mol. Its IUPAC name is 4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride
PubChem CID177150065
Molecular FormulaC29H26FN3O5S
Molecular Weight547.61 g/mol
Exact Mass547.16
IUPAC Name4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride
SMILESCc1cc(S(=O)(=O)F)ccc1C(=O)Nc1cccc(-c2cccc(NC(=O)c3ccc(CO)cn3)c2C)c1C
InChIInChI=1S/C29H26FN3O5S/c1-17-14-21(39(30,37)38)11-12-22(17)28(35)32-25-8-4-6-23(18(25)2)24-7-5-9-26(19(24)3)33-29(36)27-13-10-20(16-34)15-31-27/h4-15,34H,16H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyOGYZBQBXDYQPPP-UHFFFAOYSA-N
XLogP5.33
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;hydrochloride
CID 139537263
5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
CID 159099277
2-[(5-chloropyridine-2-carbonyl)amino]benzenesulfonyl fluoride
CID 116814012
5-formyl-N-[3-[3-[2-(5-formyl-4-methyl-2-pyridinyl)-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
CID 158592210
[6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid
CID 174187051
methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate
CID 153331921
N-[3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
CID 167644071
N-(2,3-dimethylphenyl)-5-[(4-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188780
N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide
CID 171489699
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-(2,3-dichloro-4-pyridinyl)-2-methylphenyl]pyridine-2-carboxamide
CID 171489763
2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 155379349
N-(2,3-dimethylphenyl)-5-(2-phenylethylamino)pyridine-2-carboxamide
CID 109191893

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride?
The IUPAC name of 4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride (CID 177150065) is 4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride.
What is the SMILES notation for 4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride?
The canonical SMILES for 4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride is Cc1cc(S(=O)(=O)F)ccc1C(=O)Nc1cccc(-c2cccc(NC(=O)c3ccc(CO)cn3)c2C)c1C.
What is the InChIKey of 4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride?
The InChIKey is OGYZBQBXDYQPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O5S/c1-17-14-21(39(30,37)38)11-12-22(17)28(35)32-25-8-4-6-23(18(25)2)24-7-5-9-26(19(24)3)33-29(36)27-13-10-20(16-34)15-31-27/h4-15,34H,16H2,1-3H3,(H,32,35)(H,33,36).
What are the key properties of 4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride?
4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride has a molecular weight of 547.61 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride is sourced from PubChem (CID 177150065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).