4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide

C29H30N2O7S2 — CID 119057445

IUPAC4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(CC(C)=O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3
InChIKeyVUIVGOOWLHGDPZ-UHFFFAOYSA-N
MW582.70 g/mol
LogP5.37
Rot. Bonds12

About 4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide

4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide (PubChem CID 119057445) has the molecular formula C29H30N2O7S2 and a molecular weight of 582.70 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide
PubChem CID119057445
Molecular FormulaC29H30N2O7S2
Molecular Weight582.70 g/mol
Exact Mass582.15
IUPAC Name4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(CC(C)=O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3
InChIKeyVUIVGOOWLHGDPZ-UHFFFAOYSA-N
XLogP5.37
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-N-[4-[(6-ethoxy-3-pyridinyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]pyridine-3-sulfonamide
CID 177442010
N-[4-[[4-[(4-acetamidophenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]sulfamoyl]phenyl]acetamide
CID 177445891
2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 134141598
5-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
CID 16761798
4-ethoxy-N-(2-ethoxyphenyl)benzenesulfonamide
CID 7559506
ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
CID 2835145
methyl 5-[(4-ethoxyphenyl)sulfonylamino]-2-(methoxymethyl)benzo[g][1]benzofuran-3-carboxylate
CID 1326813
2-[(4-ethoxyphenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 1006691
ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
CID 99667613
N-(2-butylphenyl)-4-ethoxybenzenesulfonamide
CID 22774366
propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate
CID 3303024
methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate
CID 894262

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide (CID 119057445) is 4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2cc(CC(C)=O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide?
The InChIKey is VUIVGOOWLHGDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3.
What are the key properties of 4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide?
4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide has a molecular weight of 582.70 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 119057445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).