methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate

C26H30ClNO4S — CID 15020264

IUPACmethyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate
SMILESCOC(=O)c1cc(CC[C@H](C)CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(C(C)C)ccc1-2
InChIInChI=1S/C26H30ClNO4S/c1-17(2)19-7-13-23-20(15-25(26(29)32-4)24(23)14-8-19)6-5-18(3)16-28-33(30,31)22-11-9-21(27)10-12-22/h7-15,17-18,28H,5-6,16H2,1-4H3/t18-/m0/s1
InChIKeyIDJUAIVDWCZYFB-SFHVURJKSA-N
MW488.05 g/mol
LogP5.90
Rot. Bonds9

About methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate

methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate (PubChem CID 15020264) has the molecular formula C26H30ClNO4S and a molecular weight of 488.05 g/mol. Its IUPAC name is methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate
PubChem CID15020264
Molecular FormulaC26H30ClNO4S
Molecular Weight488.05 g/mol
Exact Mass487.16
IUPAC Namemethyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate
SMILESCOC(=O)c1cc(CC[C@H](C)CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(C(C)C)ccc1-2
InChIInChI=1S/C26H30ClNO4S/c1-17(2)19-7-13-23-20(15-25(26(29)32-4)24(23)14-8-19)6-5-18(3)16-28-33(30,31)22-11-9-21(27)10-12-22/h7-15,17-18,28H,5-6,16H2,1-4H3/t18-/m0/s1
InChIKeyIDJUAIVDWCZYFB-SFHVURJKSA-N
XLogP5.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.05
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate with MolForge

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Related Compounds

methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate
CID 67895171
4-chloro-N-[(2S)-2-methyl-4-(6-propan-2-ylazulen-1-yl)butyl]benzenesulfonamide
CID 15020275
methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate
CID 10084626
3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid
CID 139605621
[3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite
CID 174419730
3-[4-[(4-chlorophenyl)sulfonylamino]pentyl]-6-propan-2-ylazulene-1-sulfonic acid
CID 57084730
3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 19914796
2-[4-[2-[(4-chlorophenyl)sulfonylamino]-1-methoxyethyl]phenyl]acetic acid
CID 14536982
methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate
CID 115302902
methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate
CID 103834428
methyl 4-[[(2R)-2-amino-2-phenylethyl]sulfamoyl]-2-chlorobenzoate
CID 124687144
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-ethylbenzenesulfonamide
CID 110663517

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate?
The IUPAC name of methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate (CID 15020264) is methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate.
What is the SMILES notation for methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate?
The canonical SMILES for methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate is COC(=O)c1cc(CC[C@H](C)CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(C(C)C)ccc1-2.
What is the InChIKey of methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate?
The InChIKey is IDJUAIVDWCZYFB-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30ClNO4S/c1-17(2)19-7-13-23-20(15-25(26(29)32-4)24(23)14-8-19)6-5-18(3)16-28-33(30,31)22-11-9-21(27)10-12-22/h7-15,17-18,28H,5-6,16H2,1-4H3/t18-/m0/s1.
What are the key properties of methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate?
methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate has a molecular weight of 488.05 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate is sourced from PubChem (CID 15020264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).