N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide

C20H27N3O5S — CID 9340096

IUPACN,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide
SMILESCC[C@@H](Nc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C20H27N3O5S/c1-5-18(15-8-10-16(28-4)11-9-15)21-19-13-12-17(14-20(19)23(24)25)29(26,27)22(6-2)7-3/h8-14,18,21H,5-7H2,1-4H3/t18-/m1/s1
InChIKeyBZQXCXZDOUPFDB-GOSISDBHSA-N
MW421.52 g/mol
LogP4.20
Rot. Bonds10

About N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 9340096) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide
PubChem CID9340096
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC NameN,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide
SMILESCC[C@@H](Nc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C20H27N3O5S/c1-5-18(15-8-10-16(28-4)11-9-15)21-19-13-12-17(14-20(19)23(24)25)29(26,27)22(6-2)7-3/h8-14,18,21H,5-7H2,1-4H3/t18-/m1/s1
InChIKeyBZQXCXZDOUPFDB-GOSISDBHSA-N
XLogP4.20
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 9340169
N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile
CID 9340089
4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9107680
N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541736
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30227302
4-[2-[1-(2,5-dimethoxyphenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 5037866
N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62158129
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide
CID 28635365
N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9109227
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9283136

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide (CID 9340096) is N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide is CC[C@@H](Nc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is BZQXCXZDOUPFDB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-5-18(15-8-10-16(28-4)11-9-15)21-19-13-12-17(14-20(19)23(24)25)29(26,27)22(6-2)7-3/h8-14,18,21H,5-7H2,1-4H3/t18-/m1/s1.
What are the key properties of N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 421.52 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9340096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).