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

C22H24BrN7O2S — CID 11478097

IUPACN-(2-bromoprop-2-enyl)-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESC=C(Br)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C22H24BrN7O2S/c1-16(23)10-30(33(31,32)22-13-27(2)15-26-22)19-7-18-6-17(8-24)4-5-21(18)29(11-19)12-20-9-25-14-28(20)3/h4-6,9,13-15,19H,1,7,10-12H2,2-3H3
InChIKeySPEKKKWCEBGMGP-UHFFFAOYSA-N
MW530.45 g/mol
LogP2.56
Rot. Bonds7

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

N-(2-bromoprop-2-enyl)-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 11478097) has the molecular formula C22H24BrN7O2S and a molecular weight of 530.45 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide
PubChem CID11478097
Molecular FormulaC22H24BrN7O2S
Molecular Weight530.45 g/mol
Exact Mass529.09
IUPAC NameN-(2-bromoprop-2-enyl)-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESC=C(Br)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C22H24BrN7O2S/c1-16(23)10-30(33(31,32)22-13-27(2)15-26-22)19-7-18-6-17(8-24)4-5-21(18)29(11-19)12-20-9-25-14-28(20)3/h4-6,9,13-15,19H,1,7,10-12H2,2-3H3
InChIKeySPEKKKWCEBGMGP-UHFFFAOYSA-N
XLogP2.56
TPSA100.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 17758541
CID 17758541
CID 9806149
CID 9806149
CID 11191318
CID 11191318
CID 11237384
CID 11237384
CID 11294760
CID 11294760
CID 11363291
CID 11363291
CID 11364483
CID 11364483
CID 11409845
CID 11409845
CID 11248965
CID 11248965
CID 11271978
CID 11271978
CID 11330505
CID 11330505
CID 11331099
CID 11331099

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-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-(2-bromoprop-2-enyl)-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide (CID 11478097) is N-(2-bromoprop-2-enyl)-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-(2-bromoprop-2-enyl)-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-(2-bromoprop-2-enyl)-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide is C=C(Br)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of N-(2-bromoprop-2-enyl)-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is SPEKKKWCEBGMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN7O2S/c1-16(23)10-30(33(31,32)22-13-27(2)15-26-22)19-7-18-6-17(8-24)4-5-21(18)29(11-19)12-20-9-25-14-28(20)3/h4-6,9,13-15,19H,1,7,10-12H2,2-3H3.
What are the key properties of N-(2-bromoprop-2-enyl)-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide?
N-(2-bromoprop-2-enyl)-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 530.45 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-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 11478097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).