N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide

C18H23N3O4S — CID 120895640

IUPACN-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N(CCN)CCc1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-14-12-17(21(22)23)13-15(2)18(14)26(24,25)20(11-9-19)10-8-16-6-4-3-5-7-16/h3-7,12-13H,8-11,19H2,1-2H3
InChIKeyUZPIDCGVUAXGHC-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.40
Rot. Bonds8

About N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide

N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 120895640) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide
PubChem CID120895640
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC NameN-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N(CCN)CCc1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-14-12-17(21(22)23)13-15(2)18(14)26(24,25)20(11-9-19)10-8-16-6-4-3-5-7-16/h3-7,12-13H,8-11,19H2,1-2H3
InChIKeyUZPIDCGVUAXGHC-UHFFFAOYSA-N
XLogP2.40
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
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-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide (CID 120895640) is N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide is Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N(CCN)CCc1ccccc1.
What is the InChIKey of N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is UZPIDCGVUAXGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-14-12-17(21(22)23)13-15(2)18(14)26(24,25)20(11-9-19)10-8-16-6-4-3-5-7-16/h3-7,12-13H,8-11,19H2,1-2H3.
What are the key properties of N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide?
N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 377.47 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 120895640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).