3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide

C10H12Cl2N2O4S — CID 174846366

IUPAC3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCCl)c(CCCl)c1[N+](=O)[O-]
InChIInChI=1S/C10H12Cl2N2O4S/c11-5-3-7-1-2-9(19(13,17)18)10(14(15)16)8(7)4-6-12/h1-2H,3-6H2,(H2,13,17,18)
InChIKeyPTTDUGXNADORRQ-UHFFFAOYSA-N
MW327.19 g/mol
LogP1.80
Rot. Bonds6

About 3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide

3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide (PubChem CID 174846366) has the molecular formula C10H12Cl2N2O4S and a molecular weight of 327.19 g/mol. Its IUPAC name is 3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide
PubChem CID174846366
Molecular FormulaC10H12Cl2N2O4S
Molecular Weight327.19 g/mol
Exact Mass325.99
IUPAC Name3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCCl)c(CCCl)c1[N+](=O)[O-]
InChIInChI=1S/C10H12Cl2N2O4S/c11-5-3-7-1-2-9(19(13,17)18)10(14(15)16)8(7)4-6-12/h1-2H,3-6H2,(H2,13,17,18)
InChIKeyPTTDUGXNADORRQ-UHFFFAOYSA-N
XLogP1.80
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3-methyl-2,4-dinitrobenzenesulfonamide
CID 87787870
2,4-dimethyl-3-nitrobenzenesulfonamide
CID 118990328
3-bromo-4-fluoro-2-nitrobenzenesulfonamide
CID 131342277
2-(2-bromoethyl)-4-nitrobenzenesulfonamide
CID 150508996
5-(2-nitro-3-sulfamoylphenyl)pentanoic acid
CID 70207961
3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide
CID 86790973
4-amino-2-nitro-3-pentylbenzenesulfonic acid
CID 87789893
3-fluoro-2-methyl-4-nitrobenzenesulfonamide
CID 135743403
3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 19841410
2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride
CID 172968907
2-ethyl-4-iodo-3-nitrobenzenesulfonyl chloride
CID 172969134
2-amino-4-(chloromethyl)benzenesulfonamide
CID 163399094

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide (CID 174846366) is 3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(CCCl)c(CCCl)c1[N+](=O)[O-].
What is the InChIKey of 3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide?
The InChIKey is PTTDUGXNADORRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2O4S/c11-5-3-7-1-2-9(19(13,17)18)10(14(15)16)8(7)4-6-12/h1-2H,3-6H2,(H2,13,17,18).
What are the key properties of 3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide?
3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide has a molecular weight of 327.19 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 174846366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).