N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide

C18H23N3O4S — CID 100564076

IUPACN-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)c1ccc(CNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H23N3O4S/c1-4-20(5-2)16-9-7-15(8-10-16)13-19-26(24,25)17-11-6-14(3)18(12-17)21(22)23/h6-12,19H,4-5,13H2,1-3H3
InChIKeyGOLWVCPWPXCMSD-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.23
Rot. Bonds8

About N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide

N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 100564076) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID100564076
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)c1ccc(CNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H23N3O4S/c1-4-20(5-2)16-9-7-15(8-10-16)13-19-26(24,25)17-11-6-14(3)18(12-17)21(22)23/h6-12,19H,4-5,13H2,1-3H3
InChIKeyGOLWVCPWPXCMSD-UHFFFAOYSA-N
XLogP3.23
TPSA92.55 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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide
CID 100583736
N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 46406821
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 120724251
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
N-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide
CID 102471965
N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide
CID 99933129
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 49457381
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide (CID 100564076) is N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide is CCN(CC)c1ccc(CNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is GOLWVCPWPXCMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-4-20(5-2)16-9-7-15(8-10-16)13-19-26(24,25)17-11-6-14(3)18(12-17)21(22)23/h6-12,19H,4-5,13H2,1-3H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 377.47 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 100564076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).