(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide

C16H18ClF2N5O3S — CID 25471935

IUPAC(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C16H18ClF2N5O3S/c1-9(28-16-21-22-23-24(16)8-11-3-2-6-26-11)14(25)20-10-4-5-13(12(17)7-10)27-15(18)19/h4-5,7,9,11,15H,2-3,6,8H2,1H3,(H,20,25)/t9-,11-/m0/s1
InChIKeyOAWIGTOLQLSFSA-ONGXEEELSA-N
MW433.87 g/mol
LogP3.23
Rot. Bonds8

About (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide

(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide (PubChem CID 25471935) has the molecular formula C16H18ClF2N5O3S and a molecular weight of 433.87 g/mol. Its IUPAC name is (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
PubChem CID25471935
Molecular FormulaC16H18ClF2N5O3S
Molecular Weight433.87 g/mol
Exact Mass433.08
IUPAC Name(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C16H18ClF2N5O3S/c1-9(28-16-21-22-23-24(16)8-11-3-2-6-26-11)14(25)20-10-4-5-13(12(17)7-10)27-15(18)19/h4-5,7,9,11,15H,2-3,6,8H2,1H3,(H,20,25)/t9-,11-/m0/s1
InChIKeyOAWIGTOLQLSFSA-ONGXEEELSA-N
XLogP3.23
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide (CID 25471935) is (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide is C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is OAWIGTOLQLSFSA-ONGXEEELSA-N. The full InChI is InChI=1S/C16H18ClF2N5O3S/c1-9(28-16-21-22-23-24(16)8-11-3-2-6-26-11)14(25)20-10-4-5-13(12(17)7-10)27-15(18)19/h4-5,7,9,11,15H,2-3,6,8H2,1H3,(H,20,25)/t9-,11-/m0/s1.
What are the key properties of (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 433.87 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 25471935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).