1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea

C27H25ClN2O6S — CID 154928270

IUPAC1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCCOc2cc(C)ccc2-c2cc(=O)c3cccc(Cl)c3o2)cc1
InChIInChI=1S/C27H25ClN2O6S/c1-17-7-10-19(11-8-17)37(33,34)30-27(32)29-13-4-14-35-24-15-18(2)9-12-21(24)25-16-23(31)20-5-3-6-22(28)26(20)36-25/h3,5-12,15-16H,4,13-14H2,1-2H3,(H2,29,30,32)
InChIKeyNXXOWMJBAFYUCR-UHFFFAOYSA-N
MW541.03 g/mol
LogP5.19
Rot. Bonds8

About 1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea

1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 154928270) has the molecular formula C27H25ClN2O6S and a molecular weight of 541.03 g/mol. Its IUPAC name is 1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID154928270
Molecular FormulaC27H25ClN2O6S
Molecular Weight541.03 g/mol
Exact Mass540.11
IUPAC Name1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCCOc2cc(C)ccc2-c2cc(=O)c3cccc(Cl)c3o2)cc1
InChIInChI=1S/C27H25ClN2O6S/c1-17-7-10-19(11-8-17)37(33,34)30-27(32)29-13-4-14-35-24-15-18(2)9-12-21(24)25-16-23(31)20-5-3-6-22(28)26(20)36-25/h3,5-12,15-16H,4,13-14H2,1-2H3,(H2,29,30,32)
InChIKeyNXXOWMJBAFYUCR-UHFFFAOYSA-N
XLogP5.19
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.03
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide
CID 146459984
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid
CID 154647338
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate
CID 164987796
N-[3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propoxy]phenyl]acetamide
CID 4512279
2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one
CID 175908638
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid
CID 146460035
2-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethoxy]-N-cyclopropylsulfonylacetamide
CID 146460243
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one
CID 165015800

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea (CID 154928270) is 1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)NCCCOc2cc(C)ccc2-c2cc(=O)c3cccc(Cl)c3o2)cc1.
What is the InChIKey of 1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is NXXOWMJBAFYUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O6S/c1-17-7-10-19(11-8-17)37(33,34)30-27(32)29-13-4-14-35-24-15-18(2)9-12-21(24)25-16-23(31)20-5-3-6-22(28)26(20)36-25/h3,5-12,15-16H,4,13-14H2,1-2H3,(H2,29,30,32).
What are the key properties of 1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea?
1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 541.03 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 154928270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).