4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide

C11H15ClN2O4S — CID 63205710

IUPAC4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
SMILESCC(Cl)Cc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O4S/c1-8(12)6-9-4-5-10(7-11(9)14(15)16)19(17,18)13(2)3/h4-5,7-8H,6H2,1-3H3
InChIKeyYZOFEFOMFTWACT-UHFFFAOYSA-N
MW306.77 g/mol
LogP2.01
Rot. Bonds5

About 4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide

4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide (PubChem CID 63205710) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is 4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
PubChem CID63205710
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
SMILESCC(Cl)Cc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O4S/c1-8(12)6-9-4-5-10(7-11(9)14(15)16)19(17,18)13(2)3/h4-5,7-8H,6H2,1-3H3
InChIKeyYZOFEFOMFTWACT-UHFFFAOYSA-N
XLogP2.01
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 52.01
H-Bond Donors ≤ 50
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

N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide
CID 63198674
4-(2-chloropropyl)-N,N-dimethylbenzenesulfonamide
CID 63205177
4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 115701984
1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
CID 63196881
1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene
CID 63203175
2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
CID 43235168
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 43162671
4-(2-aminoethoxy)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 55065259
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine
CID 63196547
4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
CID 114382432

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide (CID 63205710) is 4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide is CC(Cl)Cc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide?
The InChIKey is YZOFEFOMFTWACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-8(12)6-9-4-5-10(7-11(9)14(15)16)19(17,18)13(2)3/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide?
4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide has a molecular weight of 306.77 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 63205710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).