N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide

C27H25ClN2O5S — CID 91217397

IUPACN-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide
SMILESCc1cc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)c(Cl)cc1C1C(=O)OC2(CCCCC2)C1=O
InChIInChI=1S/C27H25ClN2O5S/c1-17-13-22(18-7-5-8-19(14-18)30-36(33,34)20-9-6-12-29-16-20)23(28)15-21(17)24-25(31)27(35-26(24)32)10-3-2-4-11-27/h5-9,12-16,24,30H,2-4,10-11H2,1H3
InChIKeyURUMVJRFJBEVTE-UHFFFAOYSA-N
MW525.03 g/mol
LogP5.42
Rot. Bonds5

About N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide

N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide (PubChem CID 91217397) has the molecular formula C27H25ClN2O5S and a molecular weight of 525.03 g/mol. Its IUPAC name is N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide
PubChem CID91217397
Molecular FormulaC27H25ClN2O5S
Molecular Weight525.03 g/mol
Exact Mass524.12
IUPAC NameN-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide
SMILESCc1cc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)c(Cl)cc1C1C(=O)OC2(CCCCC2)C1=O
InChIInChI=1S/C27H25ClN2O5S/c1-17-13-22(18-7-5-8-19(14-18)30-36(33,34)20-9-6-12-29-16-20)23(28)15-21(17)24-25(31)27(35-26(24)32)10-3-2-4-11-27/h5-9,12-16,24,30H,2-4,10-11H2,1H3
InChIKeyURUMVJRFJBEVTE-UHFFFAOYSA-N
XLogP5.42
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione
CID 90903586
3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one
CID 90976968
9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione
CID 91494752
N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide
CID 59293094
2-[[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl]ethyl-dimethylazanium
CID 59293157
[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium
CID 68713411
N-[3-(pyridin-3-ylsulfonylamino)phenyl]acetamide
CID 110865862
N-(4-methyl-3-sulfamoylphenyl)pyridine-3-sulfonamide
CID 61131422
N-(3-iodophenyl)pyridine-3-sulfonamide
CID 61400317
N-(3-chloro-4-methoxyphenyl)pyridine-3-sulfonamide
CID 110865835
2-oxo-6-[3-(pyridin-3-ylsulfonylamino)phenyl]-1H-pyridine-3-carbonyl chloride
CID 54227109
N-[4-(4-methyl-3-pyridinyl)phenyl]pyridine-3-sulfonamide
CID 56652325

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide (CID 91217397) is N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide is Cc1cc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)c(Cl)cc1C1C(=O)OC2(CCCCC2)C1=O.
What is the InChIKey of N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide?
The InChIKey is URUMVJRFJBEVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5S/c1-17-13-22(18-7-5-8-19(14-18)30-36(33,34)20-9-6-12-29-16-20)23(28)15-21(17)24-25(31)27(35-26(24)32)10-3-2-4-11-27/h5-9,12-16,24,30H,2-4,10-11H2,1H3.
What are the key properties of N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide?
N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide has a molecular weight of 525.03 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 91217397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).