4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline

C19H23N3O4S — CID 78836052

IUPAC4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline
SMILESCc1ccc(NCc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H23N3O4S/c1-15-8-9-17(20-14-16-6-5-7-18(12-16)22(23)24)13-19(15)27(25,26)21-10-3-2-4-11-21/h5-9,12-13,20H,2-4,10-11,14H2,1H3
InChIKeyDNWDTNZBJOLMLY-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.69
Rot. Bonds6

About 4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline

4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline (PubChem CID 78836052) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound Name4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline
PubChem CID78836052
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline
SMILESCc1ccc(NCc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H23N3O4S/c1-15-8-9-17(20-14-16-6-5-7-18(12-16)22(23)24)13-19(15)27(25,26)21-10-3-2-4-11-21/h5-9,12-13,20H,2-4,10-11,14H2,1H3
InChIKeyDNWDTNZBJOLMLY-UHFFFAOYSA-N
XLogP3.69
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
CID 17432348
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(3-nitrophenyl)methanesulfonamide
CID 92647567
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 4840619
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24635451
4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26978988
4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2876490
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
N-(3-ethylphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26795902
4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 107571686
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide
CID 24620463
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline?
The IUPAC name of 4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline (CID 78836052) is 4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for 4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline?
The canonical SMILES for 4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline is Cc1ccc(NCc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline?
The InChIKey is DNWDTNZBJOLMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-15-8-9-17(20-14-16-6-5-7-18(12-16)22(23)24)13-19(15)27(25,26)21-10-3-2-4-11-21/h5-9,12-13,20H,2-4,10-11,14H2,1H3.
What are the key properties of 4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline?
4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline has a molecular weight of 389.48 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3-nitrophenyl)methyl]-3-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 78836052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).