4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide

C22H27N5O5S — CID 3252841

IUPAC4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCCCn1c(O)c(/N=N/c2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C22H27N5O5S/c1-4-7-14-26-19-11-9-8-10-17(19)21(22(26)28)24-23-18-13-12-16(15-20(18)27(29)30)33(31,32)25(5-2)6-3/h8-13,15,28H,4-7,14H2,1-3H3/b24-23+
InChIKeyLHNVSMKVPRWRJQ-WCWDXBQESA-N
MW473.56 g/mol
LogP5.50
Rot. Bonds10

About 4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 3252841) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID3252841
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCCCn1c(O)c(/N=N/c2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C22H27N5O5S/c1-4-7-14-26-19-11-9-8-10-17(19)21(22(26)28)24-23-18-13-12-16(15-20(18)27(29)30)33(31,32)25(5-2)6-3/h8-13,15,28H,4-7,14H2,1-3H3/b24-23+
InChIKeyLHNVSMKVPRWRJQ-WCWDXBQESA-N
XLogP5.50
TPSA130.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3358050
4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide
CID 5009056
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 135824408
1-methyl-3-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)diazenyl]indol-2-ol
CID 135898860
N-(3-carbazol-9-ylpropyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 67368093
1-ethyl-5-methyl-3-[(2-nitrophenyl)diazenyl]indol-2-ol
CID 135819452
1-butyl-3-[[3-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]quinoxalin-2-yl]diazenyl]indol-2-ol
CID 135687000
N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide
CID 3522953
1-ethyl-3-[(3-nitrophenyl)diazenyl]indol-2-ol
CID 3899807
1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol
CID 136596075
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-hydroxybenzamide
CID 2696561
4-(dibutylamino)-1-[(2,4-dinitrophenyl)diazenyl]naphthalen-2-ol
CID 136900153

Frequently Asked Questions

What is the IUPAC name of 4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 3252841) is 4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide is CCCCn1c(O)c(/N=N/c2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of 4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is LHNVSMKVPRWRJQ-WCWDXBQESA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-4-7-14-26-19-11-9-8-10-17(19)21(22(26)28)24-23-18-13-12-16(15-20(18)27(29)30)33(31,32)25(5-2)6-3/h8-13,15,28H,4-7,14H2,1-3H3/b24-23+.
What are the key properties of 4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 473.56 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3252841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).