(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide

C20H21N5O4S2 — CID 97316941

IUPAC(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide
SMILESC[C@@H](Sc1nnnn1C1CC1)C(=O)Nc1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H21N5O4S2/c1-13(30-20-22-23-24-25(20)15-5-6-15)19(26)21-14-3-7-16(8-4-14)29-17-9-11-18(12-10-17)31(2,27)28/h3-4,7-13,15H,5-6H2,1-2H3,(H,21,26)/t13-/m1/s1
InChIKeyJIZKQUDFVYGJEI-CYBMUJFWSA-N
MW459.55 g/mol
LogP3.32
Rot. Bonds8

About (2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide

(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide (PubChem CID 97316941) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide
PubChem CID97316941
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC Name(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide
SMILESC[C@@H](Sc1nnnn1C1CC1)C(=O)Nc1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H21N5O4S2/c1-13(30-20-22-23-24-25(20)15-5-6-15)19(26)21-14-3-7-16(8-4-14)29-17-9-11-18(12-10-17)31(2,27)28/h3-4,7-13,15H,5-6H2,1-2H3,(H,21,26)/t13-/m1/s1
InChIKeyJIZKQUDFVYGJEI-CYBMUJFWSA-N
XLogP3.32
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 27096067
(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 25437973
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 46645485
N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 3574174
(2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2586128
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51244965
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 24519960
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(6-phenylmethoxy-3-pyridinyl)propanamide
CID 55993734
N-(3-chloro-4-methoxyphenyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 24519135
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 46645368
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,3-dichlorophenyl)propanamide
CID 51245048
N-(2-cyanophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 46642061

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide?
The IUPAC name of (2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide (CID 97316941) is (2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide.
What is the SMILES notation for (2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide?
The canonical SMILES for (2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide is C[C@@H](Sc1nnnn1C1CC1)C(=O)Nc1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide?
The InChIKey is JIZKQUDFVYGJEI-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-13(30-20-22-23-24-25(20)15-5-6-15)19(26)21-14-3-7-16(8-4-14)29-17-9-11-18(12-10-17)31(2,27)28/h3-4,7-13,15H,5-6H2,1-2H3,(H,21,26)/t13-/m1/s1.
What are the key properties of (2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide?
(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide has a molecular weight of 459.55 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide is sourced from PubChem (CID 97316941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).