N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide

C20H32N4O4S — CID 99816141

IUPACN-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide
SMILESCN1CCC(N(C)[C@H]2CCCC[C@@H]2N(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H32N4O4S/c1-21-14-12-16(13-15-21)22(2)17-8-4-5-9-18(17)23(3)29(27,28)20-11-7-6-10-19(20)24(25)26/h6-7,10-11,16-18H,4-5,8-9,12-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyKJPLVBLDMVFXFT-ROUUACIJSA-N
MW424.57 g/mol
LogP2.55
Rot. Bonds6

About N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide

N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide (PubChem CID 99816141) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide
PubChem CID99816141
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC NameN-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide
SMILESCN1CCC(N(C)[C@H]2CCCC[C@@H]2N(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H32N4O4S/c1-21-14-12-16(13-15-21)22(2)17-8-4-5-9-18(17)23(3)29(27,28)20-11-7-6-10-19(20)24(25)26/h6-7,10-11,16-18H,4-5,8-9,12-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyKJPLVBLDMVFXFT-ROUUACIJSA-N
XLogP2.55
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.55
H-Bond Donors ≤ 50
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'}

Analyze N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
CID 19916369
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 3633991
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
N,2-dimethyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 57398675
2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide
CID 90809948
[methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate
CID 174859724
4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 11371456
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide
CID 11429627
N-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide
CID 86707860
N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63250411

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide (CID 99816141) is N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide is CN1CCC(N(C)[C@H]2CCCC[C@@H]2N(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide?
The InChIKey is KJPLVBLDMVFXFT-ROUUACIJSA-N. The full InChI is InChI=1S/C20H32N4O4S/c1-21-14-12-16(13-15-21)22(2)17-8-4-5-9-18(17)23(3)29(27,28)20-11-7-6-10-19(20)24(25)26/h6-7,10-11,16-18H,4-5,8-9,12-15H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide?
N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide has a molecular weight of 424.57 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 99816141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).