N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

C21H25N3O4S — CID 41024306

IUPACN-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N[C@H](c1ccccc1)C1CC1
InChIInChI=1S/C21H25N3O4S/c25-24(26)20-15-18(29(27,28)23-13-5-2-6-14-23)11-12-19(20)22-21(17-9-10-17)16-7-3-1-4-8-16/h1,3-4,7-8,11-12,15,17,21-22H,2,5-6,9-10,13-14H2/t21-/m1/s1
InChIKeyXFKQDKPWGDVWIR-OAQYLSRUSA-N
MW415.52 g/mol
LogP4.33
Rot. Bonds7

About N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (PubChem CID 41024306) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
PubChem CID41024306
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N[C@H](c1ccccc1)C1CC1
InChIInChI=1S/C21H25N3O4S/c25-24(26)20-15-18(29(27,28)23-13-5-2-6-14-23)11-12-19(20)22-21(17-9-10-17)16-7-3-1-4-8-16/h1,3-4,7-8,11-12,15,17,21-22H,2,5-6,9-10,13-14H2/t21-/m1/s1
InChIKeyXFKQDKPWGDVWIR-OAQYLSRUSA-N
XLogP4.33
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.33
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-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
4-[[cyclobutyl(phenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133286323
N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline
CID 60706732
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9185401
N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4800818
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline
CID 25337190
4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935
2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline
CID 9108911
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The IUPAC name of N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (CID 41024306) is N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N[C@H](c1ccccc1)C1CC1.
What is the InChIKey of N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The InChIKey is XFKQDKPWGDVWIR-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25N3O4S/c25-24(26)20-15-18(29(27,28)23-13-5-2-6-14-23)11-12-19(20)22-21(17-9-10-17)16-7-3-1-4-8-16/h1,3-4,7-8,11-12,15,17,21-22H,2,5-6,9-10,13-14H2/t21-/m1/s1.
What are the key properties of N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline has a molecular weight of 415.52 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 41024306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).