N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide

C26H25N5O2S2 — CID 18177125

IUPACN-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide
SMILESCn1cncc1CN1CC(N(Cc2ccsc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIInChI=1S/C26H25N5O2S2/c1-29-19-28-14-24(29)17-30-16-23(12-22-11-20(13-27)7-8-26(22)30)31(15-21-9-10-34-18-21)35(32,33)25-5-3-2-4-6-25/h2-11,14,18-19,23H,12,15-17H2,1H3
InChIKeyXIVVAPJAZVPZQR-UHFFFAOYSA-N
MW503.65 g/mol
LogP4.18
Rot. Bonds7

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

N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide (PubChem CID 18177125) has the molecular formula C26H25N5O2S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide
PubChem CID18177125
Molecular FormulaC26H25N5O2S2
Molecular Weight503.65 g/mol
Exact Mass503.14
IUPAC NameN-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide
SMILESCn1cncc1CN1CC(N(Cc2ccsc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIInChI=1S/C26H25N5O2S2/c1-29-19-28-14-24(29)17-30-16-23(12-22-11-20(13-27)7-8-26(22)30)31(15-21-9-10-34-18-21)35(32,33)25-5-3-2-4-6-25/h2-11,14,18-19,23H,12,15-17H2,1H3
InChIKeyXIVVAPJAZVPZQR-UHFFFAOYSA-N
XLogP4.18
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The IUPAC name of N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide (CID 18177125) is N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide is Cn1cncc1CN1CC(N(Cc2ccsc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21.
What is the InChIKey of N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The InChIKey is XIVVAPJAZVPZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S2/c1-29-19-28-14-24(29)17-30-16-23(12-22-11-20(13-27)7-8-26(22)30)31(15-21-9-10-34-18-21)35(32,33)25-5-3-2-4-6-25/h2-11,14,18-19,23H,12,15-17H2,1H3.
What are the key properties of N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide?
N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide has a molecular weight of 503.65 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 18177125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).