CID 170839222

C42H39N7NaO14S2 — CID 170839222

IUPAC—
SMILESCOc1cc(-c2ccc(NC(=O)C(/N=N/c3cc(S(=O)(=O)O)cc(NC(=O)c4ccccc4)c3O)C(C)=O)c(OC)c2)ccc1NC(=O)C(/N=N/c1cc(S(C)(=O)=O)ccc1O)C(C)=O.[Na]
InChIInChI=1S/C42H39N7O14S2.Na/c1-22(50)37(48-46-31-19-27(64(5,57)58)13-16-34(31)52)41(55)43-29-14-11-25(17-35(29)62-3)26-12-15-30(36(18-26)63-4)44-42(56)38(23(2)51)49-47-33-21-28(65(59,60)61)20-32(39(33)53)45-40(54)24-9-7-6-8-10-24;/h6-21,37-38,52-53H,1-5H3,(H,43,55)(H,44,56)(H,45,54)(H,59,60,61);/b48-46+,49-47+;
InChIKeyGHWYLECGPLYSLT-KGFLNXJKSA-N
MW952.93 g/mol
LogP5.66
Rot. Bonds17

About CID 170839222

CID 170839222 (PubChem CID 170839222) has the molecular formula C42H39N7NaO14S2 and a molecular weight of 952.93 g/mol.

Molecular Properties

Compound NameCID 170839222
PubChem CID170839222
Molecular FormulaC42H39N7NaO14S2
Molecular Weight952.93 g/mol
Exact Mass952.19
IUPAC Name—
SMILESCOc1cc(-c2ccc(NC(=O)C(/N=N/c3cc(S(=O)(=O)O)cc(NC(=O)c4ccccc4)c3O)C(C)=O)c(OC)c2)ccc1NC(=O)C(/N=N/c1cc(S(C)(=O)=O)ccc1O)C(C)=O.[Na]
InChIInChI=1S/C42H39N7O14S2.Na/c1-22(50)37(48-46-31-19-27(64(5,57)58)13-16-34(31)52)41(55)43-29-14-11-25(17-35(29)62-3)26-12-15-30(36(18-26)63-4)44-42(56)38(23(2)51)49-47-33-21-28(65(59,60)61)20-32(39(33)53)45-40(54)24-9-7-6-8-10-24;/h6-21,37-38,52-53H,1-5H3,(H,43,55)(H,44,56)(H,45,54)(H,59,60,61);/b48-46+,49-47+;
InChIKeyGHWYLECGPLYSLT-KGFLNXJKSA-N
XLogP5.66
TPSA318.31 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500952.93
LogP ≤ 55.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate
CID 135666432
4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586527
4-(benzenesulfonamido)-N-[4-[4-[[4-(benzenesulfonamido)benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 121043668
4-[[2-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-sulfophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroperoxy-2-methylbenzenesulfonic acid
CID 142838596
N-(4-fluoro-2-methoxyphenyl)-4-methylsulfonylbenzamide
CID 32608747
4-ethylsulfonyl-N-[4-[4-[(4-ethylsulfonylbenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 43981188
3-benzamido-4-methoxybenzenesulfonyl chloride
CID 43140030
N-(2-methoxy-5-sulfamoylphenyl)benzamide
CID 2985802
4-benzamido-2,5-dimethoxybenzenesulfonic acid
CID 102438408
3-bromo-N-[4-[4-[(3-bromobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 4030037
4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 4136881
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126

Frequently Asked Questions

What is the IUPAC name of CID 170839222?
The IUPAC name of CID 170839222 (CID 170839222) is not available.
What is the SMILES notation for CID 170839222?
The canonical SMILES for CID 170839222 is COc1cc(-c2ccc(NC(=O)C(/N=N/c3cc(S(=O)(=O)O)cc(NC(=O)c4ccccc4)c3O)C(C)=O)c(OC)c2)ccc1NC(=O)C(/N=N/c1cc(S(C)(=O)=O)ccc1O)C(C)=O.[Na].
What is the InChIKey of CID 170839222?
The InChIKey is GHWYLECGPLYSLT-KGFLNXJKSA-N. The full InChI is InChI=1S/C42H39N7O14S2.Na/c1-22(50)37(48-46-31-19-27(64(5,57)58)13-16-34(31)52)41(55)43-29-14-11-25(17-35(29)62-3)26-12-15-30(36(18-26)63-4)44-42(56)38(23(2)51)49-47-33-21-28(65(59,60)61)20-32(39(33)53)45-40(54)24-9-7-6-8-10-24;/h6-21,37-38,52-53H,1-5H3,(H,43,55)(H,44,56)(H,45,54)(H,59,60,61);/b48-46+,49-47+;.
What are the key properties of CID 170839222?
CID 170839222 has a molecular weight of 952.93 g/mol, XLogP of 5.66, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170839222 is sourced from PubChem (CID 170839222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).