4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide

C27H26N2O7S2 — CID 134152173

IUPAC4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(CC(C)=O)c(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H26N2O7S2/c1-18(30)16-19-17-26(28-37(31,32)22-12-8-20(35-2)9-13-22)24-6-4-5-7-25(24)27(19)29-38(33,34)23-14-10-21(36-3)11-15-23/h4-15,17,28-29H,16H2,1-3H3
InChIKeyFCBUXVCXOKYYIP-UHFFFAOYSA-N
MW554.65 g/mol
LogP4.59
Rot. Bonds10

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

4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide (PubChem CID 134152173) has the molecular formula C27H26N2O7S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide
PubChem CID134152173
Molecular FormulaC27H26N2O7S2
Molecular Weight554.65 g/mol
Exact Mass554.12
IUPAC Name4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(CC(C)=O)c(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H26N2O7S2/c1-18(30)16-19-17-26(28-37(31,32)22-12-8-20(35-2)9-13-22)24-6-4-5-7-25(24)27(19)29-38(33,34)23-14-10-21(36-3)11-15-23/h4-15,17,28-29H,16H2,1-3H3
InChIKeyFCBUXVCXOKYYIP-UHFFFAOYSA-N
XLogP4.59
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide (CID 134152173) is 4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(CC(C)=O)c(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide?
The InChIKey is FCBUXVCXOKYYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7S2/c1-18(30)16-19-17-26(28-37(31,32)22-12-8-20(35-2)9-13-22)24-6-4-5-7-25(24)27(19)29-38(33,34)23-14-10-21(36-3)11-15-23/h4-15,17,28-29H,16H2,1-3H3.
What are the key properties of 4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide?
4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide has a molecular weight of 554.65 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 134152173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).