(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol

C15H23N3O5S — CID 98750820

IUPAC(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(NC[C@H](C)O)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H23N3O5S/c1-11-4-3-7-17(10-11)24(22,23)13-5-6-14(16-9-12(2)19)15(8-13)18(20)21/h5-6,8,11-12,16,19H,3-4,7,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyMEBCFPHIGHVJIN-RYUDHWBXSA-N
MW357.43 g/mol
LogP1.81
Rot. Bonds6

About (2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol

(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol (PubChem CID 98750820) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is (2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
PubChem CID98750820
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(NC[C@H](C)O)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H23N3O5S/c1-11-4-3-7-17(10-11)24(22,23)13-5-6-14(16-9-12(2)19)15(8-13)18(20)21/h5-6,8,11-12,16,19H,3-4,7,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyMEBCFPHIGHVJIN-RYUDHWBXSA-N
XLogP1.81
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
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

1-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 42999262
1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 4825459
4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol
CID 51965559
(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide
CID 98793608
N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 9282061
N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine
CID 95765715
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline
CID 9109339
N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 60505928
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol?
The IUPAC name of (2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol (CID 98750820) is (2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol is C[C@H]1CCCN(S(=O)(=O)c2ccc(NC[C@H](C)O)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol?
The InChIKey is MEBCFPHIGHVJIN-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-11-4-3-7-17(10-11)24(22,23)13-5-6-14(16-9-12(2)19)15(8-13)18(20)21/h5-6,8,11-12,16,19H,3-4,7,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol?
(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol has a molecular weight of 357.43 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol is sourced from PubChem (CID 98750820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).