disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate

C28H28N6Na2O10S3 — CID 58864856

IUPACdisodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=C2\C(=O)N(c3ccccc3)N=C2NC(=O)c2cc(SOO[O-])cc(S(=O)(=O)[O-])c2)c(C)c1.[Na+].[Na+]
InChIInChI=1S/C28H30N6O10S3.2Na/c1-4-33(13-12-29-46(3,38)39)21-10-11-24(18(2)14-21)30-25-26(32-34(28(25)36)20-8-6-5-7-9-20)31-27(35)19-15-22(45-44-43-37)17-23(16-19)47(40,41)42;;/h5-11,14-17,29,37H,4,12-13H2,1-3H3,(H,31,32,35)(H,40,41,42);;/q;2*+1/p-2/b30-25-;;
InChIKeyKKLQWAABXGZSRG-SYCSAHRFSA-L
MW750.75 g/mol
LogP-4.62
Rot. Bonds13

About disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate

disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 58864856) has the molecular formula C28H28N6Na2O10S3 and a molecular weight of 750.75 g/mol. Its IUPAC name is disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate.

Molecular Properties

Compound Namedisodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate
PubChem CID58864856
Molecular FormulaC28H28N6Na2O10S3
Molecular Weight750.75 g/mol
Exact Mass750.08
IUPAC Namedisodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=C2\C(=O)N(c3ccccc3)N=C2NC(=O)c2cc(SOO[O-])cc(S(=O)(=O)[O-])c2)c(C)c1.[Na+].[Na+]
InChIInChI=1S/C28H30N6O10S3.2Na/c1-4-33(13-12-29-46(3,38)39)21-10-11-24(18(2)14-21)30-25-26(32-34(28(25)36)20-8-6-5-7-9-20)31-27(35)19-15-22(45-44-43-37)17-23(16-19)47(40,41)42;;/h5-11,14-17,29,37H,4,12-13H2,1-3H3,(H,31,32,35)(H,40,41,42);;/q;2*+1/p-2/b30-25-;;
InChIKeyKKLQWAABXGZSRG-SYCSAHRFSA-L
XLogP-4.62
TPSA222.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.75
LogP ≤ 5-4.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate with MolForge

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Related Compounds

disodium;3-[1-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]ethylcarbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate
CID 58776953
N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide
CID 27274822
sodium 3-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonate
CID 58776963
2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid
CID 23523646
5-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid
CID 58776945
4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate
CID 35206132
tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
CID 173415406
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate
CID 22486762
[2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate
CID 59705946
N-[2-(N-ethyl-3,4-dimethylanilino)ethyl]methanesulfonamide
CID 21292728
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;hydrochloride
CID 23320322
6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole
CID 71197480

Frequently Asked Questions

What is the IUPAC name of disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
The IUPAC name of disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate (CID 58864856) is disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate.
What is the SMILES notation for disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
The canonical SMILES for disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate is CCN(CCNS(C)(=O)=O)c1ccc(/N=C2\C(=O)N(c3ccccc3)N=C2NC(=O)c2cc(SOO[O-])cc(S(=O)(=O)[O-])c2)c(C)c1.[Na+].[Na+].
What is the InChIKey of disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
The InChIKey is KKLQWAABXGZSRG-SYCSAHRFSA-L. The full InChI is InChI=1S/C28H30N6O10S3.2Na/c1-4-33(13-12-29-46(3,38)39)21-10-11-24(18(2)14-21)30-25-26(32-34(28(25)36)20-8-6-5-7-9-20)31-27(35)19-15-22(45-44-43-37)17-23(16-19)47(40,41)42;;/h5-11,14-17,29,37H,4,12-13H2,1-3H3,(H,31,32,35)(H,40,41,42);;/q;2*+1/p-2/b30-25-;;.
What are the key properties of disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 750.75 g/mol, XLogP of -4.62, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 58864856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).