N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate

C24H30N4O8S2 — CID 171360792

IUPACN-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate
SMILESO.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=S(=O)(O)O
InChIInChI=1S/C24H26N4O3S.H2O4S.H2O/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22;1-5(2,3)4;/h1-5,8-12,18,26H,6-7,13-17H2;(H2,1,2,3,4);1H2
InChIKeyUDGXUCORZYXKNC-UHFFFAOYSA-N
MW566.66 g/mol
LogP1.73
Rot. Bonds6

About N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate

N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate (PubChem CID 171360792) has the molecular formula C24H30N4O8S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate.

Molecular Properties

Compound NameN-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate
PubChem CID171360792
Molecular FormulaC24H30N4O8S2
Molecular Weight566.66 g/mol
Exact Mass566.15
IUPAC NameN-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate
SMILESO.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=S(=O)(O)O
InChIInChI=1S/C24H26N4O3S.H2O4S.H2O/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22;1-5(2,3)4;/h1-5,8-12,18,26H,6-7,13-17H2;(H2,1,2,3,4);1H2
InChIKeyUDGXUCORZYXKNC-UHFFFAOYSA-N
XLogP1.73
TPSA188.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfuric acid;trihydrate
CID 134693700
N-[4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 77403363
N-[4-[4-[[(2S)-oxan-2-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57410204
bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate
CID 169002556
bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate
CID 169133059
N-[4-[(2R)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57410817
N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
CID 129042731
N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59634857
N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129042687
N-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635159
N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 67505073
N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 70980507

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate?
The IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate (CID 171360792) is N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate.
What is the SMILES notation for N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate?
The canonical SMILES for N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate is O.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=S(=O)(O)O.
What is the InChIKey of N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate?
The InChIKey is UDGXUCORZYXKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S.H2O4S.H2O/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22;1-5(2,3)4;/h1-5,8-12,18,26H,6-7,13-17H2;(H2,1,2,3,4);1H2.
What are the key properties of N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate?
N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate has a molecular weight of 566.66 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate is sourced from PubChem (CID 171360792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).