sodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate

C18H18N3NaO11S2 — CID 87442825

IUPACsodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate
SMILESCC(C)(C)COS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H19N3O11S2.Na/c1-18(2,3)10-32-34(30,31)16-9-12(21(25)26)5-7-14(16)19-17(22)13-6-4-11(20(23)24)8-15(13)33(27,28)29;/h4-9H,10H2,1-3H3,(H,19,22)(H,27,28,29);/q;+1/p-1
InChIKeyBSSAPKCCWNMQFT-UHFFFAOYSA-M
MW539.48 g/mol
LogP-0.59
Rot. Bonds8

About sodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate

sodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate (PubChem CID 87442825) has the molecular formula C18H18N3NaO11S2 and a molecular weight of 539.48 g/mol. Its IUPAC name is sodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate.

Molecular Properties

Compound Namesodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate
PubChem CID87442825
Molecular FormulaC18H18N3NaO11S2
Molecular Weight539.48 g/mol
Exact Mass539.03
IUPAC Namesodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate
SMILESCC(C)(C)COS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H19N3O11S2.Na/c1-18(2,3)10-32-34(30,31)16-9-12(21(25)26)5-7-14(16)19-17(22)13-6-4-11(20(23)24)8-15(13)33(27,28)29;/h4-9H,10H2,1-3H3,(H,19,22)(H,27,28,29);/q;+1/p-1
InChIKeyBSSAPKCCWNMQFT-UHFFFAOYSA-M
XLogP-0.59
TPSA215.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate
CID 158129218
2-ethylsulfonyl-N-(2-methoxy-5-nitrophenyl)benzamide
CID 7578693
2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide
CID 21454215
CID 173442073
CID 173442073
4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid
CID 23335912
2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate
CID 7158800
2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide
CID 67958621
tetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate
CID 158199468
N-ethyl-2-(ethylamino)-5-nitrobenzamide
CID 55042507
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
N-(2-ethyl-4-nitrophenyl)-2-methoxy-5-methylbenzamide
CID 167080640
methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate
CID 15240542

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate?
The IUPAC name of sodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate (CID 87442825) is sodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate.
What is the SMILES notation for sodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate?
The canonical SMILES for sodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate is CC(C)(C)COS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate?
The InChIKey is BSSAPKCCWNMQFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N3O11S2.Na/c1-18(2,3)10-32-34(30,31)16-9-12(21(25)26)5-7-14(16)19-17(22)13-6-4-11(20(23)24)8-15(13)33(27,28)29;/h4-9H,10H2,1-3H3,(H,19,22)(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate?
sodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate has a molecular weight of 539.48 g/mol, XLogP of -0.59, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate is sourced from PubChem (CID 87442825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).