N-[(1-bromonaphthalen-2-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide

C30H28BrN7O2S — CID 11331099

IUPACN-[(1-bromonaphthalen-2-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(Cc2ccc3ccccc3c2Br)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIInChI=1S/C30H28BrN7O2S/c1-35-18-29(34-20-35)41(39,40)38(15-23-9-8-22-5-3-4-6-27(22)30(23)31)25-12-24-11-21(13-32)7-10-28(24)37(16-25)17-26-14-33-19-36(26)2/h3-11,14,18-20,25H,12,15-17H2,1-2H3
InChIKeyRLPQEDLXFSQTGA-UHFFFAOYSA-N
MW630.57 g/mol
LogP4.76
Rot. Bonds7

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

N-[(1-bromonaphthalen-2-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 11331099) has the molecular formula C30H28BrN7O2S and a molecular weight of 630.57 g/mol. Its IUPAC name is N-[(1-bromonaphthalen-2-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1-bromonaphthalen-2-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide
PubChem CID11331099
Molecular FormulaC30H28BrN7O2S
Molecular Weight630.57 g/mol
Exact Mass629.12
IUPAC NameN-[(1-bromonaphthalen-2-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(Cc2ccc3ccccc3c2Br)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIInChI=1S/C30H28BrN7O2S/c1-35-18-29(34-20-35)41(39,40)38(15-23-9-8-22-5-3-4-6-27(22)30(23)31)25-12-24-11-21(13-32)7-10-28(24)37(16-25)17-26-14-33-19-36(26)2/h3-11,14,18-20,25H,12,15-17H2,1-2H3
InChIKeyRLPQEDLXFSQTGA-UHFFFAOYSA-N
XLogP4.76
TPSA100.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1-bromonaphthalen-2-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[(1-bromonaphthalen-2-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide (CID 11331099) is N-[(1-bromonaphthalen-2-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(1-bromonaphthalen-2-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[(1-bromonaphthalen-2-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(Cc2ccc3ccccc3c2Br)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1.
What is the InChIKey of N-[(1-bromonaphthalen-2-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is RLPQEDLXFSQTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN7O2S/c1-35-18-29(34-20-35)41(39,40)38(15-23-9-8-22-5-3-4-6-27(22)30(23)31)25-12-24-11-21(13-32)7-10-28(24)37(16-25)17-26-14-33-19-36(26)2/h3-11,14,18-20,25H,12,15-17H2,1-2H3.
What are the key properties of N-[(1-bromonaphthalen-2-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide?
N-[(1-bromonaphthalen-2-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 630.57 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-bromonaphthalen-2-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 11331099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).