2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid

C27H29ClN6O18S5 — CID 154734692

IUPAC2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid
SMILESO=C(NCCS(=O)(=O)CCOS(=O)(=O)O)Nc1cc(S(=O)(=O)O)cc(N/N=C(/N=N/c2cc(S(=O)(=O)O)ccc2C(=O)O)c2ccc(S(=O)(=O)CCCl)cc2)c1O
InChIInChI=1S/C27H29ClN6O18S5/c28-7-10-54(41,42)17-3-1-16(2-4-17)25(33-31-21-13-18(55(43,44)45)5-6-20(21)26(36)37)34-32-23-15-19(56(46,47)48)14-22(24(23)35)30-27(38)29-8-11-53(39,40)12-9-52-57(49,50)51/h1-6,13-15,32,35H,7-12H2,(H,36,37)(H2,29,30,38)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b33-31+,34-25+
InChIKeyOSGZDWOSFQHMQK-VHFCXMENSA-N
MW921.34 g/mol
LogP1.51
Rot. Bonds18

About 2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid

2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid (PubChem CID 154734692) has the molecular formula C27H29ClN6O18S5 and a molecular weight of 921.34 g/mol. Its IUPAC name is 2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid.

Molecular Properties

Compound Name2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid
PubChem CID154734692
Molecular FormulaC27H29ClN6O18S5
Molecular Weight921.34 g/mol
Exact Mass919.98
IUPAC Name2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid
SMILESO=C(NCCS(=O)(=O)CCOS(=O)(=O)O)Nc1cc(S(=O)(=O)O)cc(N/N=C(/N=N/c2cc(S(=O)(=O)O)ccc2C(=O)O)c2ccc(S(=O)(=O)CCCl)cc2)c1O
InChIInChI=1S/C27H29ClN6O18S5/c28-7-10-54(41,42)17-3-1-16(2-4-17)25(33-31-21-13-18(55(43,44)45)5-6-20(21)26(36)37)34-32-23-15-19(56(46,47)48)14-22(24(23)35)30-27(38)29-8-11-53(39,40)12-9-52-57(49,50)51/h1-6,13-15,32,35H,7-12H2,(H,36,37)(H2,29,30,38)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b33-31+,34-25+
InChIKeyOSGZDWOSFQHMQK-VHFCXMENSA-N
XLogP1.51
TPSA388.39 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.34
LogP ≤ 51.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid
CID 135430241
CID 162394261
CID 162394261
2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid
CID 158837833
copper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide)
CID 161033670
3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid
CID 160594161
2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid
CID 21429677
[[[[2-carboxy-5-(sulfomethyl)phenyl]diazenyl]-phenylmethylidene]amino]-[3-[[4-chloro-6-[4-(2-methoxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-methoxysulfonylphenyl]azanide;copper
CID 162250707
2-[[[[3-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid
CID 137246759
2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid
CID 148964233
4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 18431390
CID 170841345
CID 170841345
copper 2-[[3-oxido-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]-5-sulfophenolate
CID 170853751

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid?
The IUPAC name of 2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid (CID 154734692) is 2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid.
What is the SMILES notation for 2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid?
The canonical SMILES for 2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid is O=C(NCCS(=O)(=O)CCOS(=O)(=O)O)Nc1cc(S(=O)(=O)O)cc(N/N=C(/N=N/c2cc(S(=O)(=O)O)ccc2C(=O)O)c2ccc(S(=O)(=O)CCCl)cc2)c1O.
What is the InChIKey of 2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid?
The InChIKey is OSGZDWOSFQHMQK-VHFCXMENSA-N. The full InChI is InChI=1S/C27H29ClN6O18S5/c28-7-10-54(41,42)17-3-1-16(2-4-17)25(33-31-21-13-18(55(43,44)45)5-6-20(21)26(36)37)34-32-23-15-19(56(46,47)48)14-22(24(23)35)30-27(38)29-8-11-53(39,40)12-9-52-57(49,50)51/h1-6,13-15,32,35H,7-12H2,(H,36,37)(H2,29,30,38)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b33-31+,34-25+.
What are the key properties of 2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid?
2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid has a molecular weight of 921.34 g/mol, XLogP of 1.51, 18 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid is sourced from PubChem (CID 154734692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).