3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide

C19H27N5O2S — CID 118297847

IUPAC3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(S(N)(=O)=O)C1
InChIInChI=1S/C19H27N5O2S/c20-9-8-19(13-24(14-19)27(21,25)26)23-10-6-16(7-11-23)22-18-12-17(18)15-4-2-1-3-5-15/h1-5,16-18,22H,6-8,10-14H2,(H2,21,25,26)/t17?,18-/m1/s1
InChIKeyGMBKWWMGXRBRKT-QRWMCTBCSA-N
MW389.53 g/mol
LogP0.77
Rot. Bonds6

About 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide

3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide (PubChem CID 118297847) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound Name3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide
PubChem CID118297847
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(S(N)(=O)=O)C1
InChIInChI=1S/C19H27N5O2S/c20-9-8-19(13-24(14-19)27(21,25)26)23-10-6-16(7-11-23)22-18-12-17(18)15-4-2-1-3-5-15/h1-5,16-18,22H,6-8,10-14H2,(H2,21,25,26)/t17?,18-/m1/s1
InChIKeyGMBKWWMGXRBRKT-QRWMCTBCSA-N
XLogP0.77
TPSA102.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide
CID 129187407
US9994546, Example 102
CID 118297864
US9994546, Example 101
CID 118297947
US10300051, Example 4
CID 118290234
US9994546, Example 2
CID 118292235
US9994546, Example 49
CID 118292285
US9994546, Example 32
CID 118292287
US9994546, Example 17
CID 118292291
US9994546, Example 16
CID 118292301
US9994546, Example 8
CID 118292305
US9994546, Example 3
CID 118292326
US9994546, Example 9
CID 118292328

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide?
The IUPAC name of 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide (CID 118297847) is 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide.
What is the SMILES notation for 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide?
The canonical SMILES for 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide is N#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(S(N)(=O)=O)C1.
What is the InChIKey of 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide?
The InChIKey is GMBKWWMGXRBRKT-QRWMCTBCSA-N. The full InChI is InChI=1S/C19H27N5O2S/c20-9-8-19(13-24(14-19)27(21,25)26)23-10-6-16(7-11-23)22-18-12-17(18)15-4-2-1-3-5-15/h1-5,16-18,22H,6-8,10-14H2,(H2,21,25,26)/t17?,18-/m1/s1.
What are the key properties of 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide?
3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide has a molecular weight of 389.53 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 118297847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).