(1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine

C23H28N6O5S2 — CID 98384382

IUPAC(1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine
SMILESCC[C@H](c1nnc(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n1-c1ccccc1)N(C)C
InChIInChI=1S/C23H28N6O5S2/c1-4-19(26(2)3)22-24-25-23(28(22)17-8-6-5-7-9-17)35-21-11-10-18(16-20(21)29(30)31)36(32,33)27-12-14-34-15-13-27/h5-11,16,19H,4,12-15H2,1-3H3/t19-/m1/s1
InChIKeyPWOXEYVERJRINE-LJQANCHMSA-N
MW532.65 g/mol
LogP3.36
Rot. Bonds9

About (1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine

(1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine (PubChem CID 98384382) has the molecular formula C23H28N6O5S2 and a molecular weight of 532.65 g/mol. Its IUPAC name is (1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name(1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine
PubChem CID98384382
Molecular FormulaC23H28N6O5S2
Molecular Weight532.65 g/mol
Exact Mass532.16
IUPAC Name(1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine
SMILESCC[C@H](c1nnc(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n1-c1ccccc1)N(C)C
InChIInChI=1S/C23H28N6O5S2/c1-4-19(26(2)3)22-24-25-23(28(22)17-8-6-5-7-9-17)35-21-11-10-18(16-20(21)29(30)31)36(32,33)27-12-14-34-15-13-27/h5-11,16,19H,4,12-15H2,1-3H3/t19-/m1/s1
InChIKeyPWOXEYVERJRINE-LJQANCHMSA-N
XLogP3.36
TPSA123.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine
CID 4967325
4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406
4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine
CID 24653612
1-(furan-2-yl)-N,N-dimethyl-N'-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 4845767
N-(4-chloro-3-nitrophenyl)-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2088565
4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine
CID 4814430
4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
CID 5136024
1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 24566866
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 9279159
2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 4259258
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate
CID 4816086

Frequently Asked Questions

What is the IUPAC name of (1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine?
The IUPAC name of (1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine (CID 98384382) is (1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine.
What is the SMILES notation for (1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine?
The canonical SMILES for (1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine is CC[C@H](c1nnc(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n1-c1ccccc1)N(C)C.
What is the InChIKey of (1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine?
The InChIKey is PWOXEYVERJRINE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N6O5S2/c1-4-19(26(2)3)22-24-25-23(28(22)17-8-6-5-7-9-17)35-21-11-10-18(16-20(21)29(30)31)36(32,33)27-12-14-34-15-13-27/h5-11,16,19H,4,12-15H2,1-3H3/t19-/m1/s1.
What are the key properties of (1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine?
(1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine has a molecular weight of 532.65 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine is sourced from PubChem (CID 98384382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).