N-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline

C17H19N3O5S2 — CID 7998162

IUPACN-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCSc1cccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O5S2/c1-26-14-4-2-3-13(11-14)18-16-6-5-15(12-17(16)20(21)22)27(23,24)19-7-9-25-10-8-19/h2-6,11-12,18H,7-10H2,1H3
InChIKeyCSQVDEFDKKTYHQ-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.08
Rot. Bonds6

About N-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 7998162) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID7998162
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC NameN-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCSc1cccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O5S2/c1-26-14-4-2-3-13(11-14)18-16-6-5-15(12-17(16)20(21)22)27(23,24)19-7-9-25-10-8-19/h2-6,11-12,18H,7-10H2,1H3
InChIKeyCSQVDEFDKKTYHQ-UHFFFAOYSA-N
XLogP3.08
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.08
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

N-(2-morpholin-4-ylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 2084437
N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 3365377
N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4781044
4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 4782409
4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 4841799
2-({2-Nitro-4-[(3-nitrophenyl)sulfonyl]phenyl}amino)ethanol
CID 2850596
N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline
CID 2852917
4-[(3-Nitro-4-piperazin-1-ylphenyl)sulfonyl]morpholine
CID 3779124
4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
CID 4018537
3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline
CID 4037401
N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 4578832
N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 4811318

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 7998162) is N-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline is CSc1cccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is CSQVDEFDKKTYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-26-14-4-2-3-13(11-14)18-16-6-5-15(12-17(16)20(21)22)27(23,24)19-7-9-25-10-8-19/h2-6,11-12,18H,7-10H2,1H3.
What are the key properties of N-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 409.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 7998162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).