N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

C18H21N3O5S — CID 4811318

IUPACN-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCc1ccc(CNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5S/c1-14-2-4-15(5-3-14)13-19-17-7-6-16(12-18(17)21(22)23)27(24,25)20-8-10-26-11-9-20/h2-7,12,19H,8-11,13H2,1H3
InChIKeyHAMRWWWHDKEQQO-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.54
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 4811318) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID4811318
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCc1ccc(CNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5S/c1-14-2-4-15(5-3-14)13-19-17-7-6-16(12-18(17)21(22)23)27(24,25)20-8-10-26-11-9-20/h2-7,12,19H,8-11,13H2,1H3
InChIKeyHAMRWWWHDKEQQO-UHFFFAOYSA-N
XLogP2.54
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.54
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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Related Compounds

N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4781044
3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide
CID 139391335
3-(benzylamino)-4-(cyclohexylamino)-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 145954929
4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 4841799
4-Benzylamino-3-nitro-N-phenyl-benzenesulfonamide
CID 2867314
(5-{4-[(4-Methylphenyl)sulfonyl]-1-piperazinyl}-2-nitrophenyl)[2-(4-morpholinyl)ethyl]amine
CID 2931992
4-[(3-Nitro-4-piperazin-1-ylphenyl)sulfonyl]morpholine
CID 3779124
5-tert-butyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methylbenzenesulfonamide
CID 4009065
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
4-methyl-N-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 4969706
2-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylsulfonylaniline
CID 5180732

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 4811318) is N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is Cc1ccc(CNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is HAMRWWWHDKEQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-14-2-4-15(5-3-14)13-19-17-7-6-16(12-18(17)21(22)23)27(24,25)20-8-10-26-11-9-20/h2-7,12,19H,8-11,13H2,1H3.
What are the key properties of N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 391.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 4811318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).