N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide

C11H17N3O6S — CID 115993466

IUPACN,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide
SMILESCNc1cccc(S(=O)(=O)N(CCO)CCO)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O6S/c1-12-9-3-2-4-10(11(9)14(17)18)21(19,20)13(5-7-15)6-8-16/h2-4,12,15-16H,5-8H2,1H3
InChIKeyKFNUKDFSPRBZCY-UHFFFAOYSA-N
MW319.34 g/mol
LogP-0.39
Rot. Bonds8

About N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide

N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide (PubChem CID 115993466) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide
PubChem CID115993466
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC NameN,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide
SMILESCNc1cccc(S(=O)(=O)N(CCO)CCO)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O6S/c1-12-9-3-2-4-10(11(9)14(17)18)21(19,20)13(5-7-15)6-8-16/h2-4,12,15-16H,5-8H2,1H3
InChIKeyKFNUKDFSPRBZCY-UHFFFAOYSA-N
XLogP-0.39
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675323
N-ethyl-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675307
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 115993732
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide
CID 115993430
N-ethyl-3-hydrazinyl-2-nitro-N-propylbenzenesulfonamide
CID 115992675
N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993134
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(methylamino)benzenesulfonamide
CID 107485944
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide
CID 115993408
2-hydroxy-N,N-bis(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 67865107
N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
CID 115993200

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide?
The IUPAC name of N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide (CID 115993466) is N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide?
The canonical SMILES for N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide is CNc1cccc(S(=O)(=O)N(CCO)CCO)c1[N+](=O)[O-].
What is the InChIKey of N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide?
The InChIKey is KFNUKDFSPRBZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-12-9-3-2-4-10(11(9)14(17)18)21(19,20)13(5-7-15)6-8-16/h2-4,12,15-16H,5-8H2,1H3.
What are the key properties of N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide?
N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide has a molecular weight of 319.34 g/mol, XLogP of -0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).