5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane

C36H48N4O4S — CID 145112901

IUPAC5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane
SMILESCC.CCC.COc1ccc(CN2CCN(c3ccc(NS(=O)c4cccc5c(N(C)C)cccc45)cc3)CC2)cc1C(=O)O
InChIInChI=1S/C31H34N4O4S.C3H8.C2H6/c1-33(2)28-8-4-7-26-25(28)6-5-9-30(26)40(38)32-23-11-13-24(14-12-23)35-18-16-34(17-19-35)21-22-10-15-29(39-3)27(20-22)31(36)37;1-3-2;1-2/h4-15,20,32H,16-19,21H2,1-3H3,(H,36,37);3H2,1-2H3;1-2H3
InChIKeyGQFFYVDBVOMGSI-UHFFFAOYSA-N
MW632.87 g/mol
LogP7.51
Rot. Bonds9

About 5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane

5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane (PubChem CID 145112901) has the molecular formula C36H48N4O4S and a molecular weight of 632.87 g/mol. Its IUPAC name is 5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane.

Molecular Properties

Compound Name5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane
PubChem CID145112901
Molecular FormulaC36H48N4O4S
Molecular Weight632.87 g/mol
Exact Mass632.34
IUPAC Name5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane
SMILESCC.CCC.COc1ccc(CN2CCN(c3ccc(NS(=O)c4cccc5c(N(C)C)cccc45)cc3)CC2)cc1C(=O)O
InChIInChI=1S/C31H34N4O4S.C3H8.C2H6/c1-33(2)28-8-4-7-26-25(28)6-5-9-30(26)40(38)32-23-11-13-24(14-12-23)35-18-16-34(17-19-35)21-22-10-15-29(39-3)27(20-22)31(36)37;1-3-2;1-2/h4-15,20,32H,16-19,21H2,1-3H3,(H,36,37);3H2,1-2H3;1-2H3
InChIKeyGQFFYVDBVOMGSI-UHFFFAOYSA-N
XLogP7.51
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.87
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid
CID 145113085
2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid
CID 145112941
N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide
CID 4500692
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane
CID 145113346
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 42313354
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
[2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride
CID 18403872
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 65339321
2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid
CID 139774634
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid
CID 2838108
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dimethoxybenzamide
CID 17336206

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane?
The IUPAC name of 5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane (CID 145112901) is 5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane.
What is the SMILES notation for 5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane?
The canonical SMILES for 5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane is CC.CCC.COc1ccc(CN2CCN(c3ccc(NS(=O)c4cccc5c(N(C)C)cccc45)cc3)CC2)cc1C(=O)O.
What is the InChIKey of 5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane?
The InChIKey is GQFFYVDBVOMGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S.C3H8.C2H6/c1-33(2)28-8-4-7-26-25(28)6-5-9-30(26)40(38)32-23-11-13-24(14-12-23)35-18-16-34(17-19-35)21-22-10-15-29(39-3)27(20-22)31(36)37;1-3-2;1-2/h4-15,20,32H,16-19,21H2,1-3H3,(H,36,37);3H2,1-2H3;1-2H3.
What are the key properties of 5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane?
5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane has a molecular weight of 632.87 g/mol, XLogP of 7.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane is sourced from PubChem (CID 145112901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).