ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid

C33H41N3O3S — CID 145113085

IUPACethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid
SMILESCC.CC.COc1ccc(CN2CCN(c3ccc(NSc4ccc5ccccc5c4)cc3)CC2)cc1C(=O)O
InChIInChI=1S/C29H29N3O3S.2C2H6/c1-35-28-13-6-21(18-27(28)29(33)34)20-31-14-16-32(17-15-31)25-10-8-24(9-11-25)30-36-26-12-7-22-4-2-3-5-23(22)19-26;2*1-2/h2-13,18-19,30H,14-17,20H2,1H3,(H,33,34);2*1-2H3
InChIKeyWLNHQJBHCVLWFU-UHFFFAOYSA-N
MW559.78 g/mol
LogP8.04
Rot. Bonds8

About ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid

ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 145113085) has the molecular formula C33H41N3O3S and a molecular weight of 559.78 g/mol. Its IUPAC name is ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Nameethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid
PubChem CID145113085
Molecular FormulaC33H41N3O3S
Molecular Weight559.78 g/mol
Exact Mass559.29
IUPAC Nameethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid
SMILESCC.CC.COc1ccc(CN2CCN(c3ccc(NSc4ccc5ccccc5c4)cc3)CC2)cc1C(=O)O
InChIInChI=1S/C29H29N3O3S.2C2H6/c1-35-28-13-6-21(18-27(28)29(33)34)20-31-14-16-32(17-15-31)25-10-8-24(9-11-25)30-36-26-12-7-22-4-2-3-5-23(22)19-26;2*1-2/h2-13,18-19,30H,14-17,20H2,1H3,(H,33,34);2*1-2H3
InChIKeyWLNHQJBHCVLWFU-UHFFFAOYSA-N
XLogP8.04
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
5-[[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]piperazin-1-yl]methyl]-2-methoxybenzoic acid;ethane;propane
CID 145112901
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 42313354
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dimethoxybenzamide
CID 17336206
2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline
CID 10479550
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
4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane
CID 145113346
[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate
CID 145113139
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid (CID 145113085) is ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid is CC.CC.COc1ccc(CN2CCN(c3ccc(NSc4ccc5ccccc5c4)cc3)CC2)cc1C(=O)O.
What is the InChIKey of ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid?
The InChIKey is WLNHQJBHCVLWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S.2C2H6/c1-35-28-13-6-21(18-27(28)29(33)34)20-31-14-16-32(17-15-31)25-10-8-24(9-11-25)30-36-26-12-7-22-4-2-3-5-23(22)19-26;2*1-2/h2-13,18-19,30H,14-17,20H2,1H3,(H,33,34);2*1-2H3.
What are the key properties of ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid?
ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 559.78 g/mol, XLogP of 8.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 145113085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).