N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C31H34N4O3S2 — CID 59634929

IUPACN-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(C)(C)Sc1ccccc1CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C31H34N4O3S2/c1-31(2,3)39-27-11-5-4-8-25(27)22-34-18-20-35(21-19-34)30(36)24-13-15-26(16-14-24)33-40(37,38)28-12-6-9-23-10-7-17-32-29(23)28/h4-17,33H,18-22H2,1-3H3
InChIKeyJHBLXBTYISRPAZ-UHFFFAOYSA-N
MW574.77 g/mol
LogP5.88
Rot. Bonds7

About N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59634929) has the molecular formula C31H34N4O3S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59634929
Molecular FormulaC31H34N4O3S2
Molecular Weight574.77 g/mol
Exact Mass574.21
IUPAC NameN-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(C)(C)Sc1ccccc1CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C31H34N4O3S2/c1-31(2,3)39-27-11-5-4-8-25(27)22-34-18-20-35(21-19-34)30(36)24-13-15-26(16-14-24)33-40(37,38)28-12-6-9-23-10-7-17-32-29(23)28/h4-17,33H,18-22H2,1-3H3
InChIKeyJHBLXBTYISRPAZ-UHFFFAOYSA-N
XLogP5.88
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59634929) is N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CC(C)(C)Sc1ccccc1CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is JHBLXBTYISRPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3S2/c1-31(2,3)39-27-11-5-4-8-25(27)22-34-18-20-35(21-19-34)30(36)24-13-15-26(16-14-24)33-40(37,38)28-12-6-9-23-10-7-17-32-29(23)28/h4-17,33H,18-22H2,1-3H3.
What are the key properties of N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 574.77 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).