N-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C31H31ClN4O4S — CID 129042932

IUPACN-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(C2CCC2)ccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2Cl)CC1
InChIInChI=1S/C31H31ClN4O4S/c1-40-28-19-23(21-5-2-6-21)10-13-27(28)35-15-17-36(18-16-35)31(37)25-12-11-24(20-26(25)32)34-41(38,39)29-9-3-7-22-8-4-14-33-30(22)29/h3-4,7-14,19-21,34H,2,5-6,15-18H2,1H3
InChIKeyDTFHOIRHNXJMCX-UHFFFAOYSA-N
MW591.13 g/mol
LogP5.93
Rot. Bonds7

About N-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 129042932) has the molecular formula C31H31ClN4O4S and a molecular weight of 591.13 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID129042932
Molecular FormulaC31H31ClN4O4S
Molecular Weight591.13 g/mol
Exact Mass590.18
IUPAC NameN-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(C2CCC2)ccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2Cl)CC1
InChIInChI=1S/C31H31ClN4O4S/c1-40-28-19-23(21-5-2-6-21)10-13-27(28)35-15-17-36(18-16-35)31(37)25-12-11-24(20-26(25)32)34-41(38,39)29-9-3-7-22-8-4-14-33-30(22)29/h3-4,7-14,19-21,34H,2,5-6,15-18H2,1H3
InChIKeyDTFHOIRHNXJMCX-UHFFFAOYSA-N
XLogP5.93
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.13
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

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Related Compounds

N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59634857
N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 67505073
N-[4-(3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 57383048
N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634934
N-[4-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505232
acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 162304803
2-methoxy-4-(quinolin-8-ylsulfonylamino)benzoic acid
CID 118468092
N-[4-[4-[2-fluoro-3-(hydroxymethyl)benzoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59635113
N-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634917
N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 67505005
N-[4-[4-(6-cyclopentyl-2-methoxy-3-pyridinyl)piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 129043044
N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 90419093

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 129042932) is N-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cc(C2CCC2)ccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is DTFHOIRHNXJMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O4S/c1-40-28-19-23(21-5-2-6-21)10-13-27(28)35-15-17-36(18-16-35)31(37)25-12-11-24(20-26(25)32)34-41(38,39)29-9-3-7-22-8-4-14-33-30(22)29/h3-4,7-14,19-21,34H,2,5-6,15-18H2,1H3.
What are the key properties of N-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 591.13 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(4-cyclobutyl-2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 129042932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).