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

C30H32N4O4S — CID 59634956

IUPACN-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCCCOc1ccccc1CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C30H32N4O4S/c1-2-21-38-27-10-4-3-7-25(27)22-33-17-19-34(20-18-33)30(35)24-12-14-26(15-13-24)32-39(36,37)28-11-5-8-23-9-6-16-31-29(23)28/h3-16,32H,2,17-22H2,1H3
InChIKeyWTDXUHGBRPGCTH-UHFFFAOYSA-N
MW544.68 g/mol
LogP4.78
Rot. Bonds9

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

N-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59634956) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is N-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59634956
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC NameN-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCCCOc1ccccc1CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C30H32N4O4S/c1-2-21-38-27-10-4-3-7-25(27)22-33-17-19-34(20-18-33)30(35)24-12-14-26(15-13-24)32-39(36,37)28-11-5-8-23-9-6-16-31-29(23)28/h3-16,32H,2,17-22H2,1H3
InChIKeyWTDXUHGBRPGCTH-UHFFFAOYSA-N
XLogP4.78
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634929
N-[4-[4-[(4-pentoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634878
N-[4-[4-(2-ethylphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635273
N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635075
N-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635159
N-[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635008
N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635207
N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634885
N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129043245
N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634753
N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634877
bis(N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfuric acid;trihydrate
CID 134693700

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59634956) is N-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CCCOc1ccccc1CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is WTDXUHGBRPGCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-2-21-38-27-10-4-3-7-25(27)22-33-17-19-34(20-18-33)30(35)24-12-14-26(15-13-24)32-39(36,37)28-11-5-8-23-9-6-16-31-29(23)28/h3-16,32H,2,17-22H2,1H3.
What are the key properties of N-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 544.68 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).