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

C27H32N4O4S — CID 59634857

IUPACN-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(CC2CCCC2)CC1
InChIInChI=1S/C27H32N4O4S/c1-35-24-18-22(29-36(33,34)25-10-4-8-21-9-5-13-28-26(21)25)11-12-23(24)27(32)31-16-14-30(15-17-31)19-20-6-2-3-7-20/h4-5,8-13,18,20,29H,2-3,6-7,14-17,19H2,1H3
InChIKeyCAAKVHLZDVSQSN-UHFFFAOYSA-N
MW508.64 g/mol
LogP3.99
Rot. Bonds7

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

N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (PubChem CID 59634857) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
PubChem CID59634857
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC NameN-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(CC2CCCC2)CC1
InChIInChI=1S/C27H32N4O4S/c1-35-24-18-22(29-36(33,34)25-10-4-8-21-9-5-13-28-26(21)25)11-12-23(24)27(32)31-16-14-30(15-17-31)19-20-6-2-3-7-20/h4-5,8-13,18,20,29H,2-3,6-7,14-17,19H2,1H3
InChIKeyCAAKVHLZDVSQSN-UHFFFAOYSA-N
XLogP3.99
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 67505073
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-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (CID 59634857) is N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(CC2CCCC2)CC1.
What is the InChIKey of N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The InChIKey is CAAKVHLZDVSQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-35-24-18-22(29-36(33,34)25-10-4-8-21-9-5-13-28-26(21)25)11-12-23(24)27(32)31-16-14-30(15-17-31)19-20-6-2-3-7-20/h4-5,8-13,18,20,29H,2-3,6-7,14-17,19H2,1H3.
What are the key properties of N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide has a molecular weight of 508.64 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).