N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide

C27H27N5O2S — CID 11329222

IUPACN-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide
SMILESCn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C27H27N5O2S/c1-30-22-29-19-26(30)21-31(25-14-12-23(18-28)13-15-25)16-17-32(20-24-8-4-2-5-9-24)35(33,34)27-10-6-3-7-11-27/h2-15,19,22H,16-17,20-21H2,1H3
InChIKeyOHMYEZKFMQAYKQ-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.19
Rot. Bonds10

About N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide

N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide (PubChem CID 11329222) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide
PubChem CID11329222
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC NameN-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide
SMILESCn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C27H27N5O2S/c1-30-22-29-19-26(30)21-31(25-14-12-23(18-28)13-15-25)16-17-32(20-24-8-4-2-5-9-24)35(33,34)27-10-6-3-7-11-27/h2-15,19,22H,16-17,20-21H2,1H3
InChIKeyOHMYEZKFMQAYKQ-UHFFFAOYSA-N
XLogP4.19
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide?
The IUPAC name of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide (CID 11329222) is N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide is Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide?
The InChIKey is OHMYEZKFMQAYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-30-22-29-19-26(30)21-31(25-14-12-23(18-28)13-15-25)16-17-32(20-24-8-4-2-5-9-24)35(33,34)27-10-6-3-7-11-27/h2-15,19,22H,16-17,20-21H2,1H3.
What are the key properties of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide?
N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide has a molecular weight of 485.61 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]benzenesulfonamide is sourced from PubChem (CID 11329222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).