N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide

C10H10ClN3O4S — CID 107857531

IUPACN-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN3O4S/c1-2-8(6-12)19(17,18)13-9-5-7(11)3-4-10(9)14(15)16/h3-5,8,13H,2H2,1H3
InChIKeyRCEDMNQXXHXHMD-UHFFFAOYSA-N
MW303.73 g/mol
LogP2.29
Rot. Bonds5

About N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide

N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide (PubChem CID 107857531) has the molecular formula C10H10ClN3O4S and a molecular weight of 303.73 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide
PubChem CID107857531
Molecular FormulaC10H10ClN3O4S
Molecular Weight303.73 g/mol
Exact Mass303.01
IUPAC NameN-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN3O4S/c1-2-8(6-12)19(17,18)13-9-5-7(11)3-4-10(9)14(15)16/h3-5,8,13H,2H2,1H3
InChIKeyRCEDMNQXXHXHMD-UHFFFAOYSA-N
XLogP2.29
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.73
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide
CID 107857414
1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide
CID 107857437
(5-chloro-2-nitrophenyl)sulfamic acid
CID 11842973
N-bromo-5-chloro-2-nitroaniline
CID 150892624
N-(4-chloro-2-nitrophenyl)ethanesulfonamide
CID 60642818
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide
CID 60640749
3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
5-chloro-N-ethenyl-2-nitroaniline
CID 174515367
2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile
CID 107804629
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide?
The IUPAC name of N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide (CID 107857531) is N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide.
What is the SMILES notation for N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide?
The canonical SMILES for N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide is CCC(C#N)S(=O)(=O)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide?
The InChIKey is RCEDMNQXXHXHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O4S/c1-2-8(6-12)19(17,18)13-9-5-7(11)3-4-10(9)14(15)16/h3-5,8,13H,2H2,1H3.
What are the key properties of N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide?
N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide has a molecular weight of 303.73 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide is sourced from PubChem (CID 107857531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).