3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide

C14H29N3O2S2 — CID 106084500

IUPAC3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide
SMILESCC(C)NCC1CCCN(S(=O)(=O)NC2CCSCC2)C1
InChIInChI=1S/C14H29N3O2S2/c1-12(2)15-10-13-4-3-7-17(11-13)21(18,19)16-14-5-8-20-9-6-14/h12-16H,3-11H2,1-2H3
InChIKeyBVWQSGPZYFBLJY-UHFFFAOYSA-N
MW335.54 g/mol
LogP1.43
Rot. Bonds6

About 3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide

3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide (PubChem CID 106084500) has the molecular formula C14H29N3O2S2 and a molecular weight of 335.54 g/mol. Its IUPAC name is 3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide
PubChem CID106084500
Molecular FormulaC14H29N3O2S2
Molecular Weight335.54 g/mol
Exact Mass335.17
IUPAC Name3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide
SMILESCC(C)NCC1CCCN(S(=O)(=O)NC2CCSCC2)C1
InChIInChI=1S/C14H29N3O2S2/c1-12(2)15-10-13-4-3-7-17(11-13)21(18,19)16-14-5-8-20-9-6-14/h12-16H,3-11H2,1-2H3
InChIKeyBVWQSGPZYFBLJY-UHFFFAOYSA-N
XLogP1.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluoropiperidin-3-yl)methyl]-1,1-dioxothian-3-amine
CID 105515166
N-[(3-fluoropiperidin-3-yl)methyl]-1,1-dioxothian-4-amine
CID 105515167
N-[2-(ethylthio)-1-methylethyl]-1-(methylsulfonyl)piperidin-4-amine
CID 56708476
(3R,4S)-3-(propan-2-ylsulfonylmethyl)piperidin-4-amine
CID 141112665
1-ethylsulfonyl-N-(thian-4-yl)piperidin-4-amine
CID 43329352
1-methylsulfonyl-N-(thian-4-yl)piperidin-4-amine
CID 43432062
N-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine
CID 43511656
N-(1,1-dioxothian-4-yl)-1-ethylsulfonylpiperidin-4-amine
CID 43511696
N-[1-(1-ethylpiperidin-3-yl)ethyl]-1,1-dioxothian-4-amine
CID 43614886
N-[1-(1-methylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine
CID 43614888
N-[1-(1-methylpiperidin-3-yl)ethyl]-1,1-dioxothian-4-amine
CID 43614889
N-[1-(1-ethylpiperidin-4-yl)ethyl]-1,1-dioxothian-4-amine
CID 43614892

Frequently Asked Questions

What is the IUPAC name of 3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide?
The IUPAC name of 3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide (CID 106084500) is 3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide.
What is the SMILES notation for 3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide?
The canonical SMILES for 3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide is CC(C)NCC1CCCN(S(=O)(=O)NC2CCSCC2)C1.
What is the InChIKey of 3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide?
The InChIKey is BVWQSGPZYFBLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S2/c1-12(2)15-10-13-4-3-7-17(11-13)21(18,19)16-14-5-8-20-9-6-14/h12-16H,3-11H2,1-2H3.
What are the key properties of 3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide?
3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide has a molecular weight of 335.54 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(propan-2-ylamino)methyl]-N-(thian-4-yl)piperidine-1-sulfonamide is sourced from PubChem (CID 106084500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).