N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide

C28H34N4O4S — CID 67505073

IUPACN-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C28H34N4O4S/c1-36-25-19-23(30-37(34,35)26-11-5-9-22-10-6-14-29-27(22)26)12-13-24(25)28(33)32-17-15-31(16-18-32)20-21-7-3-2-4-8-21/h5-6,9-14,19,21,30H,2-4,7-8,15-18,20H2,1H3
InChIKeyYHVCAEGJKVZVSS-UHFFFAOYSA-N
MW522.67 g/mol
LogP4.38
Rot. Bonds7

About N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide

N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (PubChem CID 67505073) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
PubChem CID67505073
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC NameN-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C28H34N4O4S/c1-36-25-19-23(30-37(34,35)26-11-5-9-22-10-6-14-29-27(22)26)12-13-24(25)28(33)32-17-15-31(16-18-32)20-21-7-3-2-4-8-21/h5-6,9-14,19,21,30H,2-4,7-8,15-18,20H2,1H3
InChIKeyYHVCAEGJKVZVSS-UHFFFAOYSA-N
XLogP4.38
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59634857
N-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634917
N-[4-(3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 57383048
N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 67505005
N-[4-[4-[2-fluoro-3-(hydroxymethyl)benzoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59635113
2-methoxy-4-(quinolin-8-ylsulfonylamino)benzoic acid
CID 118468092
N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 90419093
bis(N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfuric acid;trihydrate
CID 134693700
N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate
CID 171360792
N-[4-[4-[[3-(cyclopentylmethoxy)-2-pyridinyl]methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 129042909
N-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129042932
N-[4-[4-[(5-cyclopentyloxolan-3-yl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 129042703

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (CID 67505073) is N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(CC2CCCCC2)CC1.
What is the InChIKey of N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The InChIKey is YHVCAEGJKVZVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-36-25-19-23(30-37(34,35)26-11-5-9-22-10-6-14-29-27(22)26)12-13-24(25)28(33)32-17-15-31(16-18-32)20-21-7-3-2-4-8-21/h5-6,9-14,19,21,30H,2-4,7-8,15-18,20H2,1H3.
What are the key properties of N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide has a molecular weight of 522.67 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 67505073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).