2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide

C9H10ClN5O5S — CID 16761096

IUPAC2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide
SMILESNC(N)=NS(=O)(=O)c1ccc(NC(=O)CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10ClN5O5S/c10-4-8(16)13-6-2-1-5(3-7(6)15(17)18)21(19,20)14-9(11)12/h1-3H,4H2,(H,13,16)(H4,11,12,14)
InChIKeyPJMAWINPNNIDKW-UHFFFAOYSA-N
MW335.73 g/mol
LogP-0.27
Rot. Bonds5

About 2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide

2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide (PubChem CID 16761096) has the molecular formula C9H10ClN5O5S and a molecular weight of 335.73 g/mol. Its IUPAC name is 2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide
PubChem CID16761096
Molecular FormulaC9H10ClN5O5S
Molecular Weight335.73 g/mol
Exact Mass335.01
IUPAC Name2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide
SMILESNC(N)=NS(=O)(=O)c1ccc(NC(=O)CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10ClN5O5S/c10-4-8(16)13-6-2-1-5(3-7(6)15(17)18)21(19,20)14-9(11)12/h1-3H,4H2,(H,13,16)(H4,11,12,14)
InChIKeyPJMAWINPNNIDKW-UHFFFAOYSA-N
XLogP-0.27
TPSA170.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.73
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(4,5-difluoro-2-nitrophenyl)acetamide
CID 83309276
N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide
CID 5363591
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
CID 177471219
N-[2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]ethyl]acetamide
CID 62147495
methyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate
CID 10541776
2-chloro-N-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]acetamide
CID 15285981
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
2-chloro-N-[4-(2-chlorophenoxy)-5-(methanesulfonamido)-2-nitrophenyl]acetamide
CID 22406118
N-diazo-3-nitro-4-(propylamino)benzenesulfonamide
CID 121297863

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide?
The IUPAC name of 2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide (CID 16761096) is 2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide?
The canonical SMILES for 2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide is NC(N)=NS(=O)(=O)c1ccc(NC(=O)CCl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide?
The InChIKey is PJMAWINPNNIDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O5S/c10-4-8(16)13-6-2-1-5(3-7(6)15(17)18)21(19,20)14-9(11)12/h1-3H,4H2,(H,13,16)(H4,11,12,14).
What are the key properties of 2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide?
2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide has a molecular weight of 335.73 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide is sourced from PubChem (CID 16761096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).