(3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate

C12H15N2O4S- — CID 6951914

IUPAC(3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate
SMILESNc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)[O-])C2)cc1
InChIInChI=1S/C12H16N2O4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8,13H2,(H,15,16)/p-1/t9-/m0/s1
InChIKeyGAGYZNBUGHVVSV-VIFPVBQESA-M
MW283.33 g/mol
LogP-0.58
Rot. Bonds3

About (3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate

(3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 6951914) has the molecular formula C12H15N2O4S- and a molecular weight of 283.33 g/mol. Its IUPAC name is (3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID6951914
Molecular FormulaC12H15N2O4S-
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name(3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate
SMILESNc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)[O-])C2)cc1
InChIInChI=1S/C12H16N2O4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8,13H2,(H,15,16)/p-1/t9-/m0/s1
InChIKeyGAGYZNBUGHVVSV-VIFPVBQESA-M
XLogP-0.58
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 23607546
[1-(4-aminophenyl)sulfonylpiperidin-3-yl]methanol
CID 43590128
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate
CID 7130575
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
CID 61126081
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
4-(3-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 139013801
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
CID 77041493
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of (3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate (CID 6951914) is (3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for (3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate is Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)[O-])C2)cc1.
What is the InChIKey of (3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is GAGYZNBUGHVVSV-VIFPVBQESA-M. The full InChI is InChI=1S/C12H16N2O4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8,13H2,(H,15,16)/p-1/t9-/m0/s1.
What are the key properties of (3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate?
(3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 283.33 g/mol, XLogP of -0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 6951914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).