4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide

C19H26N4O4S2 — CID 91298039

IUPAC4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide
SMILESCCN(CC)C[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H26N4O4S2/c1-3-22(4-2)13-15(14-28-16-8-6-5-7-9-16)21-18-11-10-17(29(20,26)27)12-19(18)23(24)25/h5-12,15,21H,3-4,13-14H2,1-2H3,(H2,20,26,27)/t15-/m1/s1
InChIKeyJEMHMLVBBDGZGD-OAHLLOKOSA-N
MW438.58 g/mol
LogP3.16
Rot. Bonds11

About 4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide

4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 91298039) has the molecular formula C19H26N4O4S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide
PubChem CID91298039
Molecular FormulaC19H26N4O4S2
Molecular Weight438.58 g/mol
Exact Mass438.14
IUPAC Name4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide
SMILESCCN(CC)C[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H26N4O4S2/c1-3-22(4-2)13-15(14-28-16-8-6-5-7-9-16)21-18-11-10-17(29(20,26)27)12-19(18)23(24)25/h5-12,15,21H,3-4,13-14H2,1-2H3,(H2,20,26,27)/t15-/m1/s1
InChIKeyJEMHMLVBBDGZGD-OAHLLOKOSA-N
XLogP3.16
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.16
H-Bond Donors ≤ 52
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-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride
CID 142695734
5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid
CID 68853078
ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate
CID 91009999
3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide
CID 7760751
4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide
CID 58619460
[2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium
CID 143778083
3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
CID 55407564
3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide
CID 9025944
N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methyloxane-4-carboxamide
CID 171543091
3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
CID 133296883
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
N'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide
CID 90920691

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 91298039) is 4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide is CCN(CC)C[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is JEMHMLVBBDGZGD-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N4O4S2/c1-3-22(4-2)13-15(14-28-16-8-6-5-7-9-16)21-18-11-10-17(29(20,26)27)12-19(18)23(24)25/h5-12,15,21H,3-4,13-14H2,1-2H3,(H2,20,26,27)/t15-/m1/s1.
What are the key properties of 4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide?
4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 438.58 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 91298039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).