N-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide

C36H44Cl2N10O5S2 — CID 158115988

IUPACN-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)NN)cc1.CC(C)n1c(N)nnc1-c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H25ClN6O2S.C16H19ClN4O3S/c1-12(2)27-18(24-25-19(27)22)17-16(10-14(21)11-23-17)26-30(28,29)15-8-6-13(7-9-15)20(3,4)5;1-16(2,3)10-4-6-12(7-5-10)25(23,24)21-13-8-11(17)9-19-14(13)15(22)20-18/h6-12,26H,1-5H3,(H2,22,25);4-9,21H,18H2,1-3H3,(H,20,22)
InChIKeyFQZUYRSRPHTUPR-UHFFFAOYSA-N
MW831.85 g/mol
LogP6.69
Rot. Bonds9

About N-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide

N-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide (PubChem CID 158115988) has the molecular formula C36H44Cl2N10O5S2 and a molecular weight of 831.85 g/mol. Its IUPAC name is N-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide
PubChem CID158115988
Molecular FormulaC36H44Cl2N10O5S2
Molecular Weight831.85 g/mol
Exact Mass830.23
IUPAC NameN-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)NN)cc1.CC(C)n1c(N)nnc1-c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H25ClN6O2S.C16H19ClN4O3S/c1-12(2)27-18(24-25-19(27)22)17-16(10-14(21)11-23-17)26-30(28,29)15-8-6-13(7-9-15)20(3,4)5;1-16(2,3)10-4-6-12(7-5-10)25(23,24)21-13-8-11(17)9-19-14(13)15(22)20-18/h6-12,26H,1-5H3,(H2,22,25);4-9,21H,18H2,1-3H3,(H,20,22)
InChIKeyFQZUYRSRPHTUPR-UHFFFAOYSA-N
XLogP6.69
TPSA229.97 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.85
LogP ≤ 56.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide (CID 158115988) is N-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)NN)cc1.CC(C)n1c(N)nnc1-c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is FQZUYRSRPHTUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2S.C16H19ClN4O3S/c1-12(2)27-18(24-25-19(27)22)17-16(10-14(21)11-23-17)26-30(28,29)15-8-6-13(7-9-15)20(3,4)5;1-16(2,3)10-4-6-12(7-5-10)25(23,24)21-13-8-11(17)9-19-14(13)15(22)20-18/h6-12,26H,1-5H3,(H2,22,25);4-9,21H,18H2,1-3H3,(H,20,22).
What are the key properties of N-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide?
N-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 831.85 g/mol, XLogP of 6.69, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(hydrazinecarbonyl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 158115988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).