4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride

C21H31Cl2N5O4S2 — CID 142695734

IUPAC4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride
SMILESCN1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1.Cl.Cl
InChIInChI=1S/C21H29N5O4S2.2ClH/c1-24-11-13-25(14-12-24)10-9-17(16-31-18-5-3-2-4-6-18)23-20-8-7-19(32(22,29)30)15-21(20)26(27)28;;/h2-8,15,17,23H,9-14,16H2,1H3,(H2,22,29,30);2*1H/t17-;;/m1../s1
InChIKeyJQNMUYNBPFRUSK-ZEECNFPPSA-N
MW552.55 g/mol
LogP3.30
Rot. Bonds10

About 4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride

4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride (PubChem CID 142695734) has the molecular formula C21H31Cl2N5O4S2 and a molecular weight of 552.55 g/mol. Its IUPAC name is 4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride
PubChem CID142695734
Molecular FormulaC21H31Cl2N5O4S2
Molecular Weight552.55 g/mol
Exact Mass551.12
IUPAC Name4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride
SMILESCN1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1.Cl.Cl
InChIInChI=1S/C21H29N5O4S2.2ClH/c1-24-11-13-25(14-12-24)10-9-17(16-31-18-5-3-2-4-6-18)23-20-8-7-19(32(22,29)30)15-21(20)26(27)28;;/h2-8,15,17,23H,9-14,16H2,1H3,(H2,22,29,30);2*1H/t17-;;/m1../s1
InChIKeyJQNMUYNBPFRUSK-ZEECNFPPSA-N
XLogP3.30
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 91298039
2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide
CID 141287900
5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid
CID 68853078
4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 25058454
3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide
CID 167702336
ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate
CID 91009999
4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155229471
ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium
CID 146233360
4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 155569283
3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 70159790
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 67069461
4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155100965

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride?
The IUPAC name of 4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride (CID 142695734) is 4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride.
What is the SMILES notation for 4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride?
The canonical SMILES for 4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride is CN1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1.Cl.Cl.
What is the InChIKey of 4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride?
The InChIKey is JQNMUYNBPFRUSK-ZEECNFPPSA-N. The full InChI is InChI=1S/C21H29N5O4S2.2ClH/c1-24-11-13-25(14-12-24)10-9-17(16-31-18-5-3-2-4-6-18)23-20-8-7-19(32(22,29)30)15-21(20)26(27)28;;/h2-8,15,17,23H,9-14,16H2,1H3,(H2,22,29,30);2*1H/t17-;;/m1../s1.
What are the key properties of 4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride?
4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride has a molecular weight of 552.55 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride is sourced from PubChem (CID 142695734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).