tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate

C24H35N5O4S — CID 146423959

IUPACtert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(C1CCN(C2(CC#N)CN(S(N)(=O)=O)C2)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C24H35N5O4S/c1-23(2,3)33-22(30)29(21-15-20(21)18-7-5-4-6-8-18)19-9-13-27(14-10-19)24(11-12-25)16-28(17-24)34(26,31)32/h4-8,19-21H,9-11,13-17H2,1-3H3,(H2,26,31,32)/t20-,21+/m0/s1
InChIKeyGHNZFUZEVPTWSW-LEWJYISDSA-N
MW489.64 g/mol
LogP2.42
Rot. Bonds6

About tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate

tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate (PubChem CID 146423959) has the molecular formula C24H35N5O4S and a molecular weight of 489.64 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
PubChem CID146423959
Molecular FormulaC24H35N5O4S
Molecular Weight489.64 g/mol
Exact Mass489.24
IUPAC Nametert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(C1CCN(C2(CC#N)CN(S(N)(=O)=O)C2)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C24H35N5O4S/c1-23(2,3)33-22(30)29(21-15-20(21)18-7-5-4-6-8-18)19-9-13-27(14-10-19)24(11-12-25)16-28(17-24)34(26,31)32/h4-8,19-21H,9-11,13-17H2,1-3H3,(H2,26,31,32)/t20-,21+/m0/s1
InChIKeyGHNZFUZEVPTWSW-LEWJYISDSA-N
XLogP2.42
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate (CID 146423959) is tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate is CC(C)(C)OC(=O)N(C1CCN(C2(CC#N)CN(S(N)(=O)=O)C2)CC1)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
The InChIKey is GHNZFUZEVPTWSW-LEWJYISDSA-N. The full InChI is InChI=1S/C24H35N5O4S/c1-23(2,3)33-22(30)29(21-15-20(21)18-7-5-4-6-8-18)19-9-13-27(14-10-19)24(11-12-25)16-28(17-24)34(26,31)32/h4-8,19-21H,9-11,13-17H2,1-3H3,(H2,26,31,32)/t20-,21+/m0/s1.
What are the key properties of tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate has a molecular weight of 489.64 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate is sourced from PubChem (CID 146423959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).