3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid

C39H31N5O7S — CID 143736889

IUPAC3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid
SMILESCOc1cc(NC(=O)c2cccc(S(=O)(=O)O)c2)c(C)cc1/N=N/c1c(O)c(C(=O)Nc2ccc3c(c2)c2ccccc2n3C)cc2ccccc12
InChIInChI=1S/C39H31N5O7S/c1-22-17-32(35(51-3)21-31(22)41-38(46)24-10-8-11-26(18-24)52(48,49)50)42-43-36-27-12-5-4-9-23(27)19-30(37(36)45)39(47)40-25-15-16-34-29(20-25)28-13-6-7-14-33(28)44(34)2/h4-21,45H,1-3H3,(H,40,47)(H,41,46)(H,48,49,50)/b43-42+
InChIKeyHIYSDZWEMQIHCY-HBSCQBRPSA-N
MW713.77 g/mol
LogP8.67
Rot. Bonds8

About 3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid

3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid (PubChem CID 143736889) has the molecular formula C39H31N5O7S and a molecular weight of 713.77 g/mol. Its IUPAC name is 3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid
PubChem CID143736889
Molecular FormulaC39H31N5O7S
Molecular Weight713.77 g/mol
Exact Mass713.19
IUPAC Name3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid
SMILESCOc1cc(NC(=O)c2cccc(S(=O)(=O)O)c2)c(C)cc1/N=N/c1c(O)c(C(=O)Nc2ccc3c(c2)c2ccccc2n3C)cc2ccccc12
InChIInChI=1S/C39H31N5O7S/c1-22-17-32(35(51-3)21-31(22)41-38(46)24-10-8-11-26(18-24)52(48,49)50)42-43-36-27-12-5-4-9-23(27)19-30(37(36)45)39(47)40-25-15-16-34-29(20-25)28-13-6-7-14-33(28)44(34)2/h4-21,45H,1-3H3,(H,40,47)(H,41,46)(H,48,49,50)/b43-42+
InChIKeyHIYSDZWEMQIHCY-HBSCQBRPSA-N
XLogP8.67
TPSA171.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.77
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide
CID 3019188
N-(4-acetamido-2-methylphenyl)-3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 137119809
3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855077
3-chloro-4-[[3-[(4-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855196
4-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
CID 136856021
3-hydroxy-N-[3-[3-[[3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carbonyl]amino]phenoxy]phenyl]-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 163998747
calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate
CID 136801620
2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136854917
3-chloro-5-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855163
3-chloro-6-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855072
2-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
CID 136855058
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 3022731

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid?
The IUPAC name of 3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid (CID 143736889) is 3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid?
The canonical SMILES for 3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid is COc1cc(NC(=O)c2cccc(S(=O)(=O)O)c2)c(C)cc1/N=N/c1c(O)c(C(=O)Nc2ccc3c(c2)c2ccccc2n3C)cc2ccccc12.
What is the InChIKey of 3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid?
The InChIKey is HIYSDZWEMQIHCY-HBSCQBRPSA-N. The full InChI is InChI=1S/C39H31N5O7S/c1-22-17-32(35(51-3)21-31(22)41-38(46)24-10-8-11-26(18-24)52(48,49)50)42-43-36-27-12-5-4-9-23(27)19-30(37(36)45)39(47)40-25-15-16-34-29(20-25)28-13-6-7-14-33(28)44(34)2/h4-21,45H,1-3H3,(H,40,47)(H,41,46)(H,48,49,50)/b43-42+.
What are the key properties of 3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid?
3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid has a molecular weight of 713.77 g/mol, XLogP of 8.67, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-hydroxy-3-[(9-methylcarbazol-3-yl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]carbamoyl]benzenesulfonic acid is sourced from PubChem (CID 143736889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).