N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide

C23H25N5O2S — CID 18177084

IUPACN-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide
SMILESCn1cncc1CN1CC(N(Cc2ccccc2)S(C)(=O)=O)Cc2cc(C#N)ccc21
InChIInChI=1S/C23H25N5O2S/c1-26-17-25-13-22(26)16-27-15-21(11-20-10-19(12-24)8-9-23(20)27)28(31(2,29)30)14-18-6-4-3-5-7-18/h3-10,13,17,21H,11,14-16H2,1-2H3
InChIKeyIVPSGCFSOHVCMQ-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.68
Rot. Bonds6

About N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide

N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide (PubChem CID 18177084) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide
PubChem CID18177084
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC NameN-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide
SMILESCn1cncc1CN1CC(N(Cc2ccccc2)S(C)(=O)=O)Cc2cc(C#N)ccc21
InChIInChI=1S/C23H25N5O2S/c1-26-17-25-13-22(26)16-27-15-21(11-20-10-19(12-24)8-9-23(20)27)28(31(2,29)30)14-18-6-4-3-5-7-18/h3-10,13,17,21H,11,14-16H2,1-2H3
InChIKeyIVPSGCFSOHVCMQ-UHFFFAOYSA-N
XLogP2.68
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide (CID 18177084) is N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide is Cn1cncc1CN1CC(N(Cc2ccccc2)S(C)(=O)=O)Cc2cc(C#N)ccc21.
What is the InChIKey of N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide?
The InChIKey is IVPSGCFSOHVCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-26-17-25-13-22(26)16-27-15-21(11-20-10-19(12-24)8-9-23(20)27)28(31(2,29)30)14-18-6-4-3-5-7-18/h3-10,13,17,21H,11,14-16H2,1-2H3.
What are the key properties of N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide?
N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide has a molecular weight of 435.55 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide is sourced from PubChem (CID 18177084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).