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

C33H37N8NaO6S2 — CID 58776963

IUPACsodium 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
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NC(=O)c5cccc(S(=O)(=O)[O-])c5)cc4)nc32)c(C)c1.[Na+]
InChIInChI=1S/C33H38N8O6S2.Na/c1-7-40(18-17-34-48(6,43)44)25-15-16-27(21(2)19-25)36-28-29(33(3,4)5)38-41-31(28)37-30(39-41)22-11-13-24(14-12-22)35-32(42)23-9-8-10-26(20-23)49(45,46)47;/h8-16,19-20,34H,7,17-18H2,1-6H3,(H,35,42)(H,45,46,47);/q;+1/p-1/b36-28-;
InChIKeyJAVBYYHHPWCRPY-OCFHSOKSSA-M
MW728.83 g/mol
LogP1.17
Rot. Bonds11

About 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

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 (PubChem CID 58776963) has the molecular formula C33H37N8NaO6S2 and a molecular weight of 728.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium 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
PubChem CID58776963
Molecular FormulaC33H37N8NaO6S2
Molecular Weight728.83 g/mol
Exact Mass728.22
IUPAC Namesodium 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
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NC(=O)c5cccc(S(=O)(=O)[O-])c5)cc4)nc32)c(C)c1.[Na+]
InChIInChI=1S/C33H38N8O6S2.Na/c1-7-40(18-17-34-48(6,43)44)25-15-16-27(21(2)19-25)36-28-29(33(3,4)5)38-41-31(28)37-30(39-41)22-11-13-24(14-12-22)35-32(42)23-9-8-10-26(20-23)49(45,46)47;/h8-16,19-20,34H,7,17-18H2,1-6H3,(H,35,42)(H,45,46,47);/q;+1/p-1/b36-28-;
InChIKeyJAVBYYHHPWCRPY-OCFHSOKSSA-M
XLogP1.17
TPSA191.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.83
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate
CID 58777003
3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid
CID 58776874
3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid
CID 58776973
2-[4-[[6-tert-butyl-2-(4-methylphenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethyl-3-methylanilino]ethanol
CID 58693435
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
disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate
CID 58864856
2-[6-tert-butyl-7-[4-(dioctylamino)-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-N,4-N-diethyl-1-N-ethynylbenzene-1,4-diamine
CID 58856849
N-[2-(N-ethyl-3,4-dimethylanilino)ethyl]methanesulfonamide
CID 21292728
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate
CID 22486762
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
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;hydrochloride
CID 23320322

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NC(=O)c5cccc(S(=O)(=O)[O-])c5)cc4)nc32)c(C)c1.[Na+].
What is the InChIKey of 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?
The InChIKey is JAVBYYHHPWCRPY-OCFHSOKSSA-M. The full InChI is InChI=1S/C33H38N8O6S2.Na/c1-7-40(18-17-34-48(6,43)44)25-15-16-27(21(2)19-25)36-28-29(33(3,4)5)38-41-31(28)37-30(39-41)22-11-13-24(14-12-22)35-32(42)23-9-8-10-26(20-23)49(45,46)47;/h8-16,19-20,34H,7,17-18H2,1-6H3,(H,35,42)(H,45,46,47);/q;+1/p-1/b36-28-;.
What are the key properties of 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?
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 has a molecular weight of 728.83 g/mol, XLogP of 1.17, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58776963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).