methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate

C26H30ClNO4S — CID 67895171

IUPACmethyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate
SMILESCOC(=O)c1cc(C(C)CCCNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(C(C)C)ccc1-2
InChIInChI=1S/C26H30ClNO4S/c1-17(2)19-7-13-22-23(14-8-19)25(26(29)32-4)16-24(22)18(3)6-5-15-28-33(30,31)21-11-9-20(27)10-12-21/h7-14,16-18,28H,5-6,15H2,1-4H3
InChIKeyGITOTWPRCSNNHN-UHFFFAOYSA-N
MW488.05 g/mol
LogP6.22
Rot. Bonds9

About methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate

methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate (PubChem CID 67895171) has the molecular formula C26H30ClNO4S and a molecular weight of 488.05 g/mol. Its IUPAC name is methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate
PubChem CID67895171
Molecular FormulaC26H30ClNO4S
Molecular Weight488.05 g/mol
Exact Mass487.16
IUPAC Namemethyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate
SMILESCOC(=O)c1cc(C(C)CCCNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(C(C)C)ccc1-2
InChIInChI=1S/C26H30ClNO4S/c1-17(2)19-7-13-22-23(14-8-19)25(26(29)32-4)16-24(22)18(3)6-5-15-28-33(30,31)21-11-9-20(27)10-12-21/h7-14,16-18,28H,5-6,15H2,1-4H3
InChIKeyGITOTWPRCSNNHN-UHFFFAOYSA-N
XLogP6.22
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 ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid
CID 15020267
methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate
CID 15020264
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500
[3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulen-1-yl] hydrogen sulfite
CID 174419730
3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid
CID 139605621
4-chloro-N-(5-chloro-4-methylpentyl)benzenesulfonamide
CID 106158848
N-(5-bromo-4-methylpentyl)-4-chlorobenzenesulfonamide
CID 106158647
4-chloro-N-[(2S)-2-methyl-4-(6-propan-2-ylazulen-1-yl)butyl]benzenesulfonamide
CID 15020275
N-(3-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide
CID 64913123
methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate
CID 100769716
3-[(4-chlorophenyl)sulfonylamino]-N-(3-propan-2-ylphenyl)propanamide
CID 9246818
2-[4-[2-[(4-chlorophenyl)sulfonylamino]-1-methoxyethyl]phenyl]acetic acid
CID 14536982

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate?
The IUPAC name of methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate (CID 67895171) is methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate.
What is the SMILES notation for methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate?
The canonical SMILES for methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate is COC(=O)c1cc(C(C)CCCNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(C(C)C)ccc1-2.
What is the InChIKey of methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate?
The InChIKey is GITOTWPRCSNNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO4S/c1-17(2)19-7-13-22-23(14-8-19)25(26(29)32-4)16-24(22)18(3)6-5-15-28-33(30,31)21-11-9-20(27)10-12-21/h7-14,16-18,28H,5-6,15H2,1-4H3.
What are the key properties of methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate?
methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate has a molecular weight of 488.05 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate is sourced from PubChem (CID 67895171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).