N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide

C18H20N2O5S — CID 37499780

IUPACN-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
SMILESCOc1ccc(CN(C2CC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C18H20N2O5S/c1-13-11-16(20(21)22)7-10-18(13)26(23,24)19(15-5-6-15)12-14-3-8-17(25-2)9-4-14/h3-4,7-11,15H,5-6,12H2,1-2H3
InChIKeyBFBRBUUDKQPVPB-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.27
Rot. Bonds7

About N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide

N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide (PubChem CID 37499780) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
PubChem CID37499780
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC NameN-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
SMILESCOc1ccc(CN(C2CC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C18H20N2O5S/c1-13-11-16(20(21)22)7-10-18(13)26(23,24)19(15-5-6-15)12-14-3-8-17(25-2)9-4-14/h3-4,7-11,15H,5-6,12H2,1-2H3
InChIKeyBFBRBUUDKQPVPB-UHFFFAOYSA-N
XLogP3.27
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.27
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

4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 55566129
N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide
CID 100612749
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
N-cyclopropyl-2-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 51055462
3,5-dichloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 27664683
N-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 39635425
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
N,N,2-trimethyl-4-nitrobenzenesulfonamide
CID 37477641
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione
CID 9281547
N-[(2,5-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]cyclopropanamine
CID 43065807
N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 24511102
N-cyclopropyl-2-hydrazinyl-4-nitro-N-propylbenzenesulfonamide
CID 43270705

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide (CID 37499780) is N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide is COc1ccc(CN(C2CC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide?
The InChIKey is BFBRBUUDKQPVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-13-11-16(20(21)22)7-10-18(13)26(23,24)19(15-5-6-15)12-14-3-8-17(25-2)9-4-14/h3-4,7-11,15H,5-6,12H2,1-2H3.
What are the key properties of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide?
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide has a molecular weight of 376.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 37499780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).