3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline

C18H21N3O5S — CID 4037401

IUPAC3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline
SMILESCc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C18H21N3O5S/c1-13-3-4-15(11-14(13)2)19-17-6-5-16(12-18(17)21(22)23)27(24,25)20-7-9-26-10-8-20/h3-6,11-12,19H,7-10H2,1-2H3
InChIKeyYCNUBWQYMLHBCH-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.98
Rot. Bonds5

About 3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline

3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline (PubChem CID 4037401) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline.

Molecular Properties

Compound Name3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline
PubChem CID4037401
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline
SMILESCc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C18H21N3O5S/c1-13-3-4-15(11-14(13)2)19-17-6-5-16(12-18(17)21(22)23)27(24,25)20-7-9-26-10-8-20/h3-6,11-12,19H,7-10H2,1-2H3
InChIKeyYCNUBWQYMLHBCH-UHFFFAOYSA-N
XLogP2.98
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline?
The IUPAC name of 3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline (CID 4037401) is 3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline.
What is the SMILES notation for 3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline?
The canonical SMILES for 3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline is Cc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1C.
What is the InChIKey of 3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline?
The InChIKey is YCNUBWQYMLHBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13-3-4-15(11-14(13)2)19-17-6-5-16(12-18(17)21(22)23)27(24,25)20-7-9-26-10-8-20/h3-6,11-12,19H,7-10H2,1-2H3.
What are the key properties of 3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline?
3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline has a molecular weight of 391.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline is sourced from PubChem (CID 4037401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).