N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide

C43H37NO2S — CID 25227650

IUPACN,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC/C=C(\C#Cc2ccccc2)c2ccccc2)CC/C=C(\C#Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H37NO2S/c1-36-26-32-43(33-27-36)47(45,46)44(34-14-24-41(39-20-10-4-11-21-39)30-28-37-16-6-2-7-17-37)35-15-25-42(40-22-12-5-13-23-40)31-29-38-18-8-3-9-19-38/h2-13,16-27,32-33H,14-15,34-35H2,1H3/b41-24+,42-25+
InChIKeyQQVNSUJRFXSXRX-PBAHUFEMSA-N
MW631.84 g/mol
LogP9.04
Rot. Bonds10

About N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide

N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide (PubChem CID 25227650) has the molecular formula C43H37NO2S and a molecular weight of 631.84 g/mol. Its IUPAC name is N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide
PubChem CID25227650
Molecular FormulaC43H37NO2S
Molecular Weight631.84 g/mol
Exact Mass631.25
IUPAC NameN,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC/C=C(\C#Cc2ccccc2)c2ccccc2)CC/C=C(\C#Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H37NO2S/c1-36-26-32-43(33-27-36)47(45,46)44(34-14-24-41(39-20-10-4-11-21-39)30-28-37-16-6-2-7-17-37)35-15-25-42(40-22-12-5-13-23-40)31-29-38-18-8-3-9-19-38/h2-13,16-27,32-33H,14-15,34-35H2,1H3/b41-24+,42-25+
InChIKeyQQVNSUJRFXSXRX-PBAHUFEMSA-N
XLogP9.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.84
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
N-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide
CID 25227758
N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide
CID 71527527
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
CID 10673655
2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate
CID 101135511
N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 44517972
(E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide
CID 177395468
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide (CID 25227650) is N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC/C=C(\C#Cc2ccccc2)c2ccccc2)CC/C=C(\C#Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is QQVNSUJRFXSXRX-PBAHUFEMSA-N. The full InChI is InChI=1S/C43H37NO2S/c1-36-26-32-43(33-27-36)47(45,46)44(34-14-24-41(39-20-10-4-11-21-39)30-28-37-16-6-2-7-17-37)35-15-25-42(40-22-12-5-13-23-40)31-29-38-18-8-3-9-19-38/h2-13,16-27,32-33H,14-15,34-35H2,1H3/b41-24+,42-25+.
What are the key properties of N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide?
N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 631.84 g/mol, XLogP of 9.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 25227650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).