(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C18H16ClN5O3S — CID 2610229

IUPAC(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16ClN5O3S/c1-11(17(25)20-13-4-7-15-16(10-13)27-9-8-26-15)28-18-21-22-23-24(18)14-5-2-12(19)3-6-14/h2-7,10-11H,8-9H2,1H3,(H,20,25)/t11-/m1/s1
InChIKeyRQTYJIGQNMTFGS-LLVKDONJSA-N
MW417.88 g/mol
LogP3.21
Rot. Bonds5

About (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 2610229) has the molecular formula C18H16ClN5O3S and a molecular weight of 417.88 g/mol. Its IUPAC name is (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID2610229
Molecular FormulaC18H16ClN5O3S
Molecular Weight417.88 g/mol
Exact Mass417.07
IUPAC Name(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16ClN5O3S/c1-11(17(25)20-13-4-7-15-16(10-13)27-9-8-26-15)28-18-21-22-23-24(18)14-5-2-12(19)3-6-14/h2-7,10-11H,8-9H2,1H3,(H,20,25)/t11-/m1/s1
InChIKeyRQTYJIGQNMTFGS-LLVKDONJSA-N
XLogP3.21
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621201
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 42974601
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2485542
N-(4-acetylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42963660
(2R)-N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7661558
(2S)-N-(3-chloro-4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 9274422
N-(3-chloro-4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51233864
(2S)-N-(3-chlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7473969
N-(4-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 18776191
(2R)-N-(3-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8997445
N-(2-chloro-4-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16535777
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 40918359

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 2610229) is (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is C[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is RQTYJIGQNMTFGS-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16ClN5O3S/c1-11(17(25)20-13-4-7-15-16(10-13)27-9-8-26-15)28-18-21-22-23-24(18)14-5-2-12(19)3-6-14/h2-7,10-11H,8-9H2,1H3,(H,20,25)/t11-/m1/s1.
What are the key properties of (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 417.88 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 2610229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).