4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide

C13H18ClN3O4S — CID 11371456

IUPAC4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
SMILESCN1CCC(N(C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18ClN3O4S/c1-15-7-5-10(6-8-15)16(2)22(20,21)11-3-4-12(14)13(9-11)17(18)19/h3-4,9-10H,5-8H2,1-2H3
InChIKeyQWNCCMPDADQXJL-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.96
Rot. Bonds4

About 4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide

4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide (PubChem CID 11371456) has the molecular formula C13H18ClN3O4S and a molecular weight of 347.82 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
PubChem CID11371456
Molecular FormulaC13H18ClN3O4S
Molecular Weight347.82 g/mol
Exact Mass347.07
IUPAC Name4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
SMILESCN1CCC(N(C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18ClN3O4S/c1-15-7-5-10(6-8-15)16(2)22(20,21)11-3-4-12(14)13(9-11)17(18)19/h3-4,9-10H,5-8H2,1-2H3
InChIKeyQWNCCMPDADQXJL-UHFFFAOYSA-N
XLogP1.96
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.96
H-Bond Donors ≤ 50
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-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 57395160
4-chloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 26965519
4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
CID 82736615
N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 43213246
N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2470338
4-bromo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 60639726
1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
CID 161287993
4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
CID 55542292
N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide
CID 31391193
N-cyclopropyl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854203
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide
CID 37225286
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide (CID 11371456) is 4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide is CN1CCC(N(C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide?
The InChIKey is QWNCCMPDADQXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4S/c1-15-7-5-10(6-8-15)16(2)22(20,21)11-3-4-12(14)13(9-11)17(18)19/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide?
4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide has a molecular weight of 347.82 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 11371456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).