N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride

C25H24ClN5O2S2 — CID 18177086

IUPACN-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CC(N(Cc1cccs1)S(=O)(=O)c1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C25H23N5O2S2.ClH/c26-13-19-8-9-25-20(11-19)12-22(16-29(25)15-21-14-27-18-28-21)30(17-23-5-4-10-33-23)34(31,32)24-6-2-1-3-7-24;/h1-11,14,18,22H,12,15-17H2,(H,27,28);1H
InChIKeyOVTPZTCTFGNITN-UHFFFAOYSA-N
MW526.09 g/mol
LogP4.59
Rot. Bonds7

About N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride

N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 18177086) has the molecular formula C25H24ClN5O2S2 and a molecular weight of 526.09 g/mol. Its IUPAC name is N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID18177086
Molecular FormulaC25H24ClN5O2S2
Molecular Weight526.09 g/mol
Exact Mass525.11
IUPAC NameN-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CC(N(Cc1cccs1)S(=O)(=O)c1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C25H23N5O2S2.ClH/c26-13-19-8-9-25-20(11-19)12-22(16-29(25)15-21-14-27-18-28-21)30(17-23-5-4-10-33-23)34(31,32)24-6-2-1-3-7-24;/h1-11,14,18,22H,12,15-17H2,(H,27,28);1H
InChIKeyOVTPZTCTFGNITN-UHFFFAOYSA-N
XLogP4.59
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.09
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 448545
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CID 9806149
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CID 11237384
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CID 9935276
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CID 17759286
CID 17759286
CID 44391496
CID 44391496
CID 44391529
CID 44391529
CID 44391522
CID 44391522
CID 10050983
CID 10050983
CID 10072414
CID 10072414
CID 10504845
CID 10504845
CID 11605384
CID 11605384

Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride (CID 18177086) is N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride is Cl.N#Cc1ccc2c(c1)CC(N(Cc1cccs1)S(=O)(=O)c1ccccc1)CN2Cc1cnc[nH]1.
What is the InChIKey of N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is OVTPZTCTFGNITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S2.ClH/c26-13-19-8-9-25-20(11-19)12-22(16-29(25)15-21-14-27-18-28-21)30(17-23-5-4-10-33-23)34(31,32)24-6-2-1-3-7-24;/h1-11,14,18,22H,12,15-17H2,(H,27,28);1H.
What are the key properties of N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride?
N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 526.09 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 18177086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).