2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide

C9H13ClN4O4S — CID 106338860

IUPAC2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNc1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O4S/c1-13(2)19(17,18)4-3-11-9-8(14(15)16)5-7(10)6-12-9/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyOAAQBDNVMTXCOI-UHFFFAOYSA-N
MW308.75 g/mol
LogP0.95
Rot. Bonds6

About 2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide

2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide (PubChem CID 106338860) has the molecular formula C9H13ClN4O4S and a molecular weight of 308.75 g/mol. Its IUPAC name is 2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide
PubChem CID106338860
Molecular FormulaC9H13ClN4O4S
Molecular Weight308.75 g/mol
Exact Mass308.03
IUPAC Name2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNc1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O4S/c1-13(2)19(17,18)4-3-11-9-8(14(15)16)5-7(10)6-12-9/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyOAAQBDNVMTXCOI-UHFFFAOYSA-N
XLogP0.95
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridin-2-amine
CID 104576952
4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 106842697
5-chloro-N-(2-methylbutan-2-yl)-3-nitropyridin-2-amine
CID 115746996
5-[(5-chloro-3-nitro-2-pyridinyl)amino]pentanamide
CID 106238716
N-(5-chloro-3-nitro-2-pyridinyl)-N',2-dimethylpropane-1,3-diamine
CID 115303224
N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
CID 106343456
5-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-3-nitropyridin-2-amine
CID 103081481
5-chloro-N-[2-(2-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 103821386
5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 113269101
N-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine
CID 116650490
2-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]phenol
CID 115747014
2-[(3-amino-5-bromo-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide
CID 106334551

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide (CID 106338860) is 2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCNc1ncc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide?
The InChIKey is OAAQBDNVMTXCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O4S/c1-13(2)19(17,18)4-3-11-9-8(14(15)16)5-7(10)6-12-9/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide?
2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide has a molecular weight of 308.75 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 106338860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).