sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate

C24H20N7NaO11S3 — CID 5489760

IUPACsodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate
SMILESNS(=O)(=O)c1ccc(Nc2ccc(Nc3ccc(Nc4ccc(S(N)(=O)=O)cc4[N+](=O)[O-])cc3S(=O)(=O)[O-])cc2)c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C24H21N7O11S3.Na/c25-43(36,37)17-6-9-19(22(12-17)30(32)33)27-14-1-3-15(4-2-14)28-21-8-5-16(11-24(21)45(40,41)42)29-20-10-7-18(44(26,38)39)13-23(20)31(34)35;/h1-13,27-29H,(H2,25,36,37)(H2,26,38,39)(H,40,41,42);/q;+1/p-1
InChIKeyJZEKQMNTDOYRIO-UHFFFAOYSA-M
MW701.65 g/mol
LogP-0.06
Rot. Bonds11

About sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate

sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate (PubChem CID 5489760) has the molecular formula C24H20N7NaO11S3 and a molecular weight of 701.65 g/mol. Its IUPAC name is sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate.

Molecular Properties

Compound Namesodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate
PubChem CID5489760
Molecular FormulaC24H20N7NaO11S3
Molecular Weight701.65 g/mol
Exact Mass701.03
IUPAC Namesodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate
SMILESNS(=O)(=O)c1ccc(Nc2ccc(Nc3ccc(Nc4ccc(S(N)(=O)=O)cc4[N+](=O)[O-])cc3S(=O)(=O)[O-])cc2)c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C24H21N7O11S3.Na/c25-43(36,37)17-6-9-19(22(12-17)30(32)33)27-14-1-3-15(4-2-14)28-21-8-5-16(11-24(21)45(40,41)42)29-20-10-7-18(44(26,38)39)13-23(20)31(34)35;/h1-13,27-29H,(H2,25,36,37)(H2,26,38,39)(H,40,41,42);/q;+1/p-1
InChIKeyJZEKQMNTDOYRIO-UHFFFAOYSA-M
XLogP-0.06
TPSA299.89 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.65
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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_2', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
CID 4290014
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide
CID 4851822
3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide
CID 108776114
sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate
CID 90475209
sodium 2,4-dianilino-5-nitrobenzenesulfonate
CID 21233384
4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide
CID 55680633
2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid
CID 88722805
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide
CID 133347698
3-nitro-4-(2-phenoxyanilino)benzenesulfonamide
CID 22730653
N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 36838470
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113

Frequently Asked Questions

What is the IUPAC name of sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate?
The IUPAC name of sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate (CID 5489760) is sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate.
What is the SMILES notation for sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate?
The canonical SMILES for sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate is NS(=O)(=O)c1ccc(Nc2ccc(Nc3ccc(Nc4ccc(S(N)(=O)=O)cc4[N+](=O)[O-])cc3S(=O)(=O)[O-])cc2)c([N+](=O)[O-])c1.[Na+].
What is the InChIKey of sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate?
The InChIKey is JZEKQMNTDOYRIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21N7O11S3.Na/c25-43(36,37)17-6-9-19(22(12-17)30(32)33)27-14-1-3-15(4-2-14)28-21-8-5-16(11-24(21)45(40,41)42)29-20-10-7-18(44(26,38)39)13-23(20)31(34)35;/h1-13,27-29H,(H2,25,36,37)(H2,26,38,39)(H,40,41,42);/q;+1/p-1.
What are the key properties of sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate?
sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate has a molecular weight of 701.65 g/mol, XLogP of -0.06, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate is sourced from PubChem (CID 5489760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).