N,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide

C16H25N3O4S — CID 55896190

IUPACN,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)C1CCN(C(C)C)CC1
InChIInChI=1S/C16H25N3O4S/c1-12(2)18-10-8-14(9-11-18)17(4)24(22,23)16-13(3)6-5-7-15(16)19(20)21/h5-7,12,14H,8-11H2,1-4H3
InChIKeyYMNXPNIXJJIXCY-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.40
Rot. Bonds5

About N,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide

N,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide (PubChem CID 55896190) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is N,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
PubChem CID55896190
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC NameN,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)C1CCN(C(C)C)CC1
InChIInChI=1S/C16H25N3O4S/c1-12(2)18-10-8-14(9-11-18)17(4)24(22,23)16-13(3)6-5-7-15(16)19(20)21/h5-7,12,14H,8-11H2,1-4H3
InChIKeyYMNXPNIXJJIXCY-UHFFFAOYSA-N
XLogP2.40
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of N,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide (CID 55896190) is N,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for N,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for N,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)C1CCN(C(C)C)CC1.
What is the InChIKey of N,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is YMNXPNIXJJIXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-12(2)18-10-8-14(9-11-18)17(4)24(22,23)16-13(3)6-5-7-15(16)19(20)21/h5-7,12,14H,8-11H2,1-4H3.
What are the key properties of N,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide?
N,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 355.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 55896190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).