N-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide

C29H28N4O4S2 — CID 46867633

IUPACN-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#CCN(CCC#N)S(=O)(=O)c2ccc(C)cc2)CC#Cc2ccccn2)cc1
InChIInChI=1S/C29H28N4O4S2/c1-25-11-15-28(16-12-25)38(34,35)32(23-7-10-27-9-3-4-20-31-27)21-5-6-22-33(24-8-19-30)39(36,37)29-17-13-26(2)14-18-29/h3-4,9,11-18,20H,8,21-24H2,1-2H3
InChIKeyOOMRRELPZOSQPM-UHFFFAOYSA-N
MW560.70 g/mol
LogP3.35
Rot. Bonds9

About N-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide

N-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide (PubChem CID 46867633) has the molecular formula C29H28N4O4S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide
PubChem CID46867633
Molecular FormulaC29H28N4O4S2
Molecular Weight560.70 g/mol
Exact Mass560.16
IUPAC NameN-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#CCN(CCC#N)S(=O)(=O)c2ccc(C)cc2)CC#Cc2ccccn2)cc1
InChIInChI=1S/C29H28N4O4S2/c1-25-11-15-28(16-12-25)38(34,35)32(23-7-10-27-9-3-4-20-31-27)21-5-6-22-33(24-8-19-30)39(36,37)29-17-13-26(2)14-18-29/h3-4,9,11-18,20H,8,21-24H2,1-2H3
InChIKeyOOMRRELPZOSQPM-UHFFFAOYSA-N
XLogP3.35
TPSA111.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide
CID 11290994
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
4-methyl-N,N-bis(5-triethylsilylpenta-2,4-diynyl)benzenesulfonamide
CID 102584689
N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3801620
N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 44517972
N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide
CID 11221125
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791502
4-methyl-N-(3-naphthalen-1-ylprop-2-ynyl)-N-prop-2-enylbenzenesulfonamide
CID 102032373
4-methyl-N-oxido-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide
CID 88740013
4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 42599302
2-chloro-N-(2-cyanoethyl)-N-ethylpyridine-3-sulfonamide
CID 61046475

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide (CID 46867633) is N-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC#CCN(CCC#N)S(=O)(=O)c2ccc(C)cc2)CC#Cc2ccccn2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide?
The InChIKey is OOMRRELPZOSQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S2/c1-25-11-15-28(16-12-25)38(34,35)32(23-7-10-27-9-3-4-20-31-27)21-5-6-22-33(24-8-19-30)39(36,37)29-17-13-26(2)14-18-29/h3-4,9,11-18,20H,8,21-24H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide?
N-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide has a molecular weight of 560.70 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 46867633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).