2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol

C20H25N3O5S — CID 42950796

IUPAC2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(C)c3ccccc3O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H25N3O5S/c1-14-9-11-22(12-10-14)29(27,28)16-7-8-18(19(13-16)23(25)26)21-15(2)17-5-3-4-6-20(17)24/h3-8,13-15,21,24H,9-12H2,1-2H3
InChIKeyCKIFHWLOPLKABC-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.89
Rot. Bonds6

About 2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol

2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol (PubChem CID 42950796) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol.

Molecular Properties

Compound Name2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol
PubChem CID42950796
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(C)c3ccccc3O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H25N3O5S/c1-14-9-11-22(12-10-14)29(27,28)16-7-8-18(19(13-16)23(25)26)21-15(2)17-5-3-4-6-20(17)24/h3-8,13-15,21,24H,9-12H2,1-2H3
InChIKeyCKIFHWLOPLKABC-UHFFFAOYSA-N
XLogP3.89
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(2-chlorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9185401
1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 4825459
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline
CID 9109339
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-(furan-2-yl)ethyl]-2-nitroaniline
CID 9026431
N-[1-(2,4-difluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909458
N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4800818
N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 41024306
N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909643
(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide
CID 98793608
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol?
The IUPAC name of 2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol (CID 42950796) is 2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol.
What is the SMILES notation for 2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol?
The canonical SMILES for 2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol is CC1CCN(S(=O)(=O)c2ccc(NC(C)c3ccccc3O)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol?
The InChIKey is CKIFHWLOPLKABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-14-9-11-22(12-10-14)29(27,28)16-7-8-18(19(13-16)23(25)26)21-15(2)17-5-3-4-6-20(17)24/h3-8,13-15,21,24H,9-12H2,1-2H3.
What are the key properties of 2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol?
2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol has a molecular weight of 419.50 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol is sourced from PubChem (CID 42950796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).