N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide

C10H12ClF2N3O4S — CID 114384018

IUPACN-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)NCC(F)(F)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClF2N3O4S/c1-6-8(11)2-7(3-9(6)16(17)18)21(19,20)15-5-10(12,13)4-14/h2-3,15H,4-5,14H2,1H3
InChIKeySKUPPMKHEXZFPC-UHFFFAOYSA-N
MW343.74 g/mol
LogP1.43
Rot. Bonds6

About N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide

N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 114384018) has the molecular formula C10H12ClF2N3O4S and a molecular weight of 343.74 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
PubChem CID114384018
Molecular FormulaC10H12ClF2N3O4S
Molecular Weight343.74 g/mol
Exact Mass343.02
IUPAC NameN-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)NCC(F)(F)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClF2N3O4S/c1-6-8(11)2-7(3-9(6)16(17)18)21(19,20)15-5-10(12,13)4-14/h2-3,15H,4-5,14H2,1H3
InChIKeySKUPPMKHEXZFPC-UHFFFAOYSA-N
XLogP1.43
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.74
LogP ≤ 51.43
H-Bond Donors ≤ 52
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

3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium
CID 8777808
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166271
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide
CID 8800472
3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 39984889
N-(3-amino-2,2-difluoropropyl)-3,4-dimethylbenzenesulfonamide
CID 114383921
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 8799951
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 64529928
N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706130

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide (CID 114384018) is N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)NCC(F)(F)CN)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is SKUPPMKHEXZFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2N3O4S/c1-6-8(11)2-7(3-9(6)16(17)18)21(19,20)15-5-10(12,13)4-14/h2-3,15H,4-5,14H2,1H3.
What are the key properties of N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 343.74 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 114384018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).