N'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide

C13H15Cl2N3O4S2 — CID 2819481

IUPACN'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide
SMILESCC(C)(C)S(=O)(=O)/C(C#N)=C/NNS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3O4S2/c1-13(2,3)23(19,20)10(7-16)8-17-18-24(21,22)9-4-5-11(14)12(15)6-9/h4-6,8,17-18H,1-3H3/b10-8+
InChIKeyNCOMIFVMLOSHQB-CSKARUKUSA-N
MW412.32 g/mol
LogP2.35
Rot. Bonds5

About N'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide

N'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide (PubChem CID 2819481) has the molecular formula C13H15Cl2N3O4S2 and a molecular weight of 412.32 g/mol. Its IUPAC name is N'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide
PubChem CID2819481
Molecular FormulaC13H15Cl2N3O4S2
Molecular Weight412.32 g/mol
Exact Mass410.99
IUPAC NameN'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide
SMILESCC(C)(C)S(=O)(=O)/C(C#N)=C/NNS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3O4S2/c1-13(2,3)23(19,20)10(7-16)8-17-18-24(21,22)9-4-5-11(14)12(15)6-9/h4-6,8,17-18H,1-3H3/b10-8+
InChIKeyNCOMIFVMLOSHQB-CSKARUKUSA-N
XLogP2.35
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3,4-dichlorophenyl)sulfonylamino]carbamate
CID 8500952
3,4-dichloro-N'-(4-methylphenyl)sulfonylbenzenesulfonohydrazide
CID 8500653
2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 4993542
3,4-dichloro-N-(1-cyanopropyl)benzenesulfonamide
CID 61123449
N'-(3,4-dichlorophenyl)sulfonyl-4-methylbenzohydrazide
CID 8616698
3,4-dichloro-N-(1-chloro-2-methylpropan-2-yl)benzenesulfonamide
CID 65033108
3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65265968
(2R)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
CID 2451311
3,4-dichloro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 43502121
3,4-dichlorobenzenesulfonohydrazide
CID 2735965
3,4-dichloro-N-(2-phenylpropan-2-yl)benzenesulfonamide
CID 113091765
(E)-2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile
CID 6047608

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide?
The IUPAC name of N'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide (CID 2819481) is N'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide.
What is the SMILES notation for N'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide?
The canonical SMILES for N'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide is CC(C)(C)S(=O)(=O)/C(C#N)=C/NNS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide?
The InChIKey is NCOMIFVMLOSHQB-CSKARUKUSA-N. The full InChI is InChI=1S/C13H15Cl2N3O4S2/c1-13(2,3)23(19,20)10(7-16)8-17-18-24(21,22)9-4-5-11(14)12(15)6-9/h4-6,8,17-18H,1-3H3/b10-8+.
What are the key properties of N'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide?
N'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide has a molecular weight of 412.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide is sourced from PubChem (CID 2819481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).