4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide

C31H31N5O5S — CID 151820038

IUPAC4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)cc2)c(-c2cccc3cccnc23)c1
InChIInChI=1S/C31H31N5O5S/c32-23-10-13-28(26(20-23)25-6-1-4-21-5-2-14-33-29(21)25)42(39,40)34-24-11-8-22(9-12-24)30(37)35-15-17-36(18-16-35)31(38)27-7-3-19-41-27/h1-2,4-6,8-14,20,27,34H,3,7,15-19,32H2
InChIKeySCKZKHSWEMSYGX-UHFFFAOYSA-N
MW585.69 g/mol
LogP3.75
Rot. Bonds6

About 4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide

4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide (PubChem CID 151820038) has the molecular formula C31H31N5O5S and a molecular weight of 585.69 g/mol. Its IUPAC name is 4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
PubChem CID151820038
Molecular FormulaC31H31N5O5S
Molecular Weight585.69 g/mol
Exact Mass585.20
IUPAC Name4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)cc2)c(-c2cccc3cccnc23)c1
InChIInChI=1S/C31H31N5O5S/c32-23-10-13-28(26(20-23)25-6-1-4-21-5-2-14-33-29(21)25)42(39,40)34-24-11-8-22(9-12-24)30(37)35-15-17-36(18-16-35)31(38)27-7-3-19-41-27/h1-2,4-6,8-14,20,27,34H,3,7,15-19,32H2
InChIKeySCKZKHSWEMSYGX-UHFFFAOYSA-N
XLogP3.75
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.69
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide with MolForge

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Related Compounds

4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 151856740
4-amino-N-[4-[(2R)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 151122674
4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 151122673
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)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
oxolan-3-yl 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634750
N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
CID 129042731
4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 174703248
4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 150897432
bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate
CID 169133059

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide (CID 151820038) is 4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide is Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)cc2)c(-c2cccc3cccnc23)c1.
What is the InChIKey of 4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The InChIKey is SCKZKHSWEMSYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5S/c32-23-10-13-28(26(20-23)25-6-1-4-21-5-2-14-33-29(21)25)42(39,40)34-24-11-8-22(9-12-24)30(37)35-15-17-36(18-16-35)31(38)27-7-3-19-41-27/h1-2,4-6,8-14,20,27,34H,3,7,15-19,32H2.
What are the key properties of 4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide has a molecular weight of 585.69 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide is sourced from PubChem (CID 151820038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).