(S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol

C16H22ClNO3S — CID 97239330

IUPAC(S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol
SMILESC=CCCS(=O)(=O)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClNO3S/c1-2-3-12-22(20,21)18-10-8-14(9-11-18)16(19)13-4-6-15(17)7-5-13/h2,4-7,14,16,19H,1,3,8-12H2/t16-/m1/s1
InChIKeyANYGPBCRGQCSTR-MRXNPFEDSA-N
MW343.88 g/mol
LogP2.99
Rot. Bonds6

About (S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol

(S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol (PubChem CID 97239330) has the molecular formula C16H22ClNO3S and a molecular weight of 343.88 g/mol. Its IUPAC name is (S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol.

Molecular Properties

Compound Name(S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol
PubChem CID97239330
Molecular FormulaC16H22ClNO3S
Molecular Weight343.88 g/mol
Exact Mass343.10
IUPAC Name(S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol
SMILESC=CCCS(=O)(=O)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClNO3S/c1-2-3-12-22(20,21)18-10-8-14(9-11-18)16(19)13-4-6-15(17)7-5-13/h2,4-7,14,16,19H,1,3,8-12H2/t16-/m1/s1
InChIKeyANYGPBCRGQCSTR-MRXNPFEDSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-but-3-enylsulfonylpiperidin-4-yl)ethanamine
CID 119974940
2-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]acetic acid
CID 119135422
1-but-3-enylsulfonylpiperidin-4-amine
CID 119959235
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 111112276
4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde
CID 134101088
1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 36976502
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-cyclopentylethanone
CID 111112309
(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-one
CID 119321782
2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119321789
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one
CID 111112283
N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 27782107
2-[4-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pyridine-3-sulfonamide
CID 96532543

Frequently Asked Questions

What is the IUPAC name of (S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol?
The IUPAC name of (S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol (CID 97239330) is (S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol.
What is the SMILES notation for (S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol?
The canonical SMILES for (S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol is C=CCCS(=O)(=O)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol?
The InChIKey is ANYGPBCRGQCSTR-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22ClNO3S/c1-2-3-12-22(20,21)18-10-8-14(9-11-18)16(19)13-4-6-15(17)7-5-13/h2,4-7,14,16,19H,1,3,8-12H2/t16-/m1/s1.
What are the key properties of (S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol?
(S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol has a molecular weight of 343.88 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol is sourced from PubChem (CID 97239330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).