N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide

C21H29N3O6S — CID 46410826

IUPACN,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide
SMILESCCCOc1ccc(CNc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H29N3O6S/c1-5-12-30-20-11-8-16(13-21(20)29-4)15-22-18-10-9-17(14-19(18)24(25)26)31(27,28)23(6-2)7-3/h8-11,13-14,22H,5-7,12,15H2,1-4H3
InChIKeyVLSQFTARVVCVBI-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.03
Rot. Bonds12

About N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide (PubChem CID 46410826) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide
PubChem CID46410826
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC NameN,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide
SMILESCCCOc1ccc(CNc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H29N3O6S/c1-5-12-30-20-11-8-16(13-21(20)29-4)15-22-18-10-9-17(14-19(18)24(25)26)31(27,28)23(6-2)7-3/h8-11,13-14,22H,5-7,12,15H2,1-4H3
InChIKeyVLSQFTARVVCVBI-UHFFFAOYSA-N
XLogP4.03
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9283136
N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline
CID 46762297
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline
CID 54776512
4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3701494
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 8801352
N,N-diethyl-3-nitro-4-[(2Z)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6076366
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
2-[4-(diethylsulfamoyl)phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28554472
4-[2-[1-(2,5-dimethoxyphenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 5037866
N,N-diethyl-4-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6150101
N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62158129

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide (CID 46410826) is N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide is CCCOc1ccc(CNc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is VLSQFTARVVCVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-5-12-30-20-11-8-16(13-21(20)29-4)15-22-18-10-9-17(14-19(18)24(25)26)31(27,28)23(6-2)7-3/h8-11,13-14,22H,5-7,12,15H2,1-4H3.
What are the key properties of N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 46410826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).