2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide

C17H20ClN3O3S — CID 96532543

IUPAC2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cccnc1N1CCC([C@H](O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H20ClN3O3S/c18-14-5-3-12(4-6-14)16(22)13-7-10-21(11-8-13)17-15(25(19,23)24)2-1-9-20-17/h1-6,9,13,16,22H,7-8,10-11H2,(H2,19,23,24)/t16-/m1/s1
InChIKeyHIJAHHVBJDVCJM-MRXNPFEDSA-N
MW381.89 g/mol
LogP2.33
Rot. Bonds4

About 2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide

2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide (PubChem CID 96532543) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide
PubChem CID96532543
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cccnc1N1CCC([C@H](O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H20ClN3O3S/c18-14-5-3-12(4-6-14)16(22)13-7-10-21(11-8-13)17-15(25(19,23)24)2-1-9-20-17/h1-6,9,13,16,22H,7-8,10-11H2,(H2,19,23,24)/t16-/m1/s1
InChIKeyHIJAHHVBJDVCJM-MRXNPFEDSA-N
XLogP2.33
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide (CID 96532543) is 2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cccnc1N1CCC([C@H](O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide?
The InChIKey is HIJAHHVBJDVCJM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c18-14-5-3-12(4-6-14)16(22)13-7-10-21(11-8-13)17-15(25(19,23)24)2-1-9-20-17/h1-6,9,13,16,22H,7-8,10-11H2,(H2,19,23,24)/t16-/m1/s1.
What are the key properties of 2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide?
2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide has a molecular weight of 381.89 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 96532543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).