6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate

C31H21N4O12S3- — CID 89289285

IUPAC6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate
SMILESO=C(Nc1ccccc1)c1ccc(C(=O)Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cc(S(=O)[O-])cc(S(=O)(=O)O)c4c3)cc2C(=O)O)cc1
InChIInChI=1S/C31H22N4O12S3/c36-29(32-19-4-2-1-3-5-19)17-6-8-18(9-7-17)30(37)33-26-11-10-20(12-25(26)31(38)39)34-35-21-13-23-24(27(14-21)49(42,43)44)15-22(48(40)41)16-28(23)50(45,46)47/h1-16H,(H,32,36)(H,33,37)(H,38,39)(H,40,41)(H,42,43,44)(H,45,46,47)/p-1/b35-34+
InChIKeyDCGOPKKMLXSKHT-XAHDOWKMSA-M
MW737.73 g/mol
LogP5.19
Rot. Bonds10

About 6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate

6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate (PubChem CID 89289285) has the molecular formula C31H21N4O12S3- and a molecular weight of 737.73 g/mol. Its IUPAC name is 6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate.

Molecular Properties

Compound Name6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate
PubChem CID89289285
Molecular FormulaC31H21N4O12S3-
Molecular Weight737.73 g/mol
Exact Mass737.03
IUPAC Name6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate
SMILESO=C(Nc1ccccc1)c1ccc(C(=O)Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cc(S(=O)[O-])cc(S(=O)(=O)O)c4c3)cc2C(=O)O)cc1
InChIInChI=1S/C31H22N4O12S3/c36-29(32-19-4-2-1-3-5-19)17-6-8-18(9-7-17)30(37)33-26-11-10-20(12-25(26)31(38)39)34-35-21-13-23-24(27(14-21)49(42,43)44)15-22(48(40)41)16-28(23)50(45,46)47/h1-16H,(H,32,36)(H,33,37)(H,38,39)(H,40,41)(H,42,43,44)(H,45,46,47)/p-1/b35-34+
InChIKeyDCGOPKKMLXSKHT-XAHDOWKMSA-M
XLogP5.19
TPSA269.09 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.73
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 59547412
2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 59547409
7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 71440542
ethane;N-phenyl-4-phenyldiazenylbenzamide
CID 159586308
2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136652651
disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 101227538
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 143586591
5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 23312852
3-[[4-[(4,8-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid
CID 21053518
2-benzamidobenzenesulfinate
CID 174329903
1-(phenylcarbamoyl)-4-(sulfinoamino)benzene
CID 19977257

Frequently Asked Questions

What is the IUPAC name of 6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate?
The IUPAC name of 6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate (CID 89289285) is 6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate.
What is the SMILES notation for 6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate?
The canonical SMILES for 6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate is O=C(Nc1ccccc1)c1ccc(C(=O)Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cc(S(=O)[O-])cc(S(=O)(=O)O)c4c3)cc2C(=O)O)cc1.
What is the InChIKey of 6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate?
The InChIKey is DCGOPKKMLXSKHT-XAHDOWKMSA-M. The full InChI is InChI=1S/C31H22N4O12S3/c36-29(32-19-4-2-1-3-5-19)17-6-8-18(9-7-17)30(37)33-26-11-10-20(12-25(26)31(38)39)34-35-21-13-23-24(27(14-21)49(42,43)44)15-22(48(40)41)16-28(23)50(45,46)47/h1-16H,(H,32,36)(H,33,37)(H,38,39)(H,40,41)(H,42,43,44)(H,45,46,47)/p-1/b35-34+.
What are the key properties of 6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate?
6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate has a molecular weight of 737.73 g/mol, XLogP of 5.19, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate is sourced from PubChem (CID 89289285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).