3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide

C17H25ClN2O2S2 — CID 91814268

IUPAC3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(C2CCSCC2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C17H25ClN2O2S2/c18-15-2-1-3-17(12-15)24(21,22)19-13-14-4-8-20(9-5-14)16-6-10-23-11-7-16/h1-3,12,14,16,19H,4-11,13H2
InChIKeyVYPYGFMHJCZSDD-UHFFFAOYSA-N
MW388.99 g/mol
LogP3.23
Rot. Bonds5

About 3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide

3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 91814268) has the molecular formula C17H25ClN2O2S2 and a molecular weight of 388.99 g/mol. Its IUPAC name is 3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID91814268
Molecular FormulaC17H25ClN2O2S2
Molecular Weight388.99 g/mol
Exact Mass388.10
IUPAC Name3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(C2CCSCC2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C17H25ClN2O2S2/c18-15-2-1-3-17(12-15)24(21,22)19-13-14-4-8-20(9-5-14)16-6-10-23-11-7-16/h1-3,12,14,16,19H,4-11,13H2
InChIKeyVYPYGFMHJCZSDD-UHFFFAOYSA-N
XLogP3.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.99
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 43066015
N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 91813128
N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-fluorobenzenesulfonamide
CID 16887715
4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide
CID 100682994
2-chloro-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 91813135
3-chloro-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110719965
1-(2-fluorophenyl)-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]methanesulfonamide
CID 91814267
3-chloro-N-[(3-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 103270183
3-chloro-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121108220
3-chloro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 69239431
methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate
CID 91814290
3-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887449

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide (CID 91814268) is 3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide is O=S(=O)(NCC1CCN(C2CCSCC2)CC1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is VYPYGFMHJCZSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2S2/c18-15-2-1-3-17(12-15)24(21,22)19-13-14-4-8-20(9-5-14)16-6-10-23-11-7-16/h1-3,12,14,16,19H,4-11,13H2.
What are the key properties of 3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide?
3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 388.99 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 91814268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).