2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide

C18H23N3O5S — CID 18074929

IUPAC2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCCCCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1OC
InChIInChI=1S/C18H23N3O5S/c1-4-5-12-20(2)16-11-10-14(21(22)23)13-18(16)27(24,25)19-15-8-6-7-9-17(15)26-3/h6-11,13,19H,4-5,12H2,1-3H3
InChIKeyJOJVBIOZAPXAGD-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.64
Rot. Bonds9

About 2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide

2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide (PubChem CID 18074929) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
PubChem CID18074929
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCCCCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1OC
InChIInChI=1S/C18H23N3O5S/c1-4-5-12-20(2)16-11-10-14(21(22)23)13-18(16)27(24,25)19-15-8-6-7-9-17(15)26-3/h6-11,13,19H,4-5,12H2,1-3H3
InChIKeyJOJVBIOZAPXAGD-UHFFFAOYSA-N
XLogP3.64
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 32682402
2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 9186751
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 31663976
N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 8822909
2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
CID 18141956
2-[(2Z)-2-benzylidenehydrazinyl]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 6037118
2-[(4-hydroxycyclohexyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 18206343
N-(2-methoxyphenyl)-5-nitro-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6044101
N-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 42995019
N-(2-fluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062690

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide (CID 18074929) is 2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide is CCCCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1OC.
What is the InChIKey of 2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is JOJVBIOZAPXAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-4-5-12-20(2)16-11-10-14(21(22)23)13-18(16)27(24,25)19-15-8-6-7-9-17(15)26-3/h6-11,13,19H,4-5,12H2,1-3H3.
What are the key properties of 2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 18074929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).