(2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

C20H21Cl2N5O5S — CID 2301942

IUPAC(2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1cc(NC(=O)[C@H](C)Sc2nnnn2-c2cc(OC)c(Cl)cc2OC)c(OC)cc1Cl
InChIInChI=1S/C20H21Cl2N5O5S/c1-10(19(28)23-13-8-15(29-2)11(21)6-17(13)31-4)33-20-24-25-26-27(20)14-9-16(30-3)12(22)7-18(14)32-5/h6-10H,1-5H3,(H,23,28)/t10-/m0/s1
InChIKeyIASVVMMHZUQURO-JTQLQIEISA-N
MW514.39 g/mol
LogP4.12
Rot. Bonds9

About (2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 2301942) has the molecular formula C20H21Cl2N5O5S and a molecular weight of 514.39 g/mol. Its IUPAC name is (2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID2301942
Molecular FormulaC20H21Cl2N5O5S
Molecular Weight514.39 g/mol
Exact Mass513.06
IUPAC Name(2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1cc(NC(=O)[C@H](C)Sc2nnnn2-c2cc(OC)c(Cl)cc2OC)c(OC)cc1Cl
InChIInChI=1S/C20H21Cl2N5O5S/c1-10(19(28)23-13-8-15(29-2)11(21)6-17(13)31-4)33-20-24-25-26-27(20)14-9-16(30-3)12(22)7-18(14)32-5/h6-10H,1-5H3,(H,23,28)/t10-/m0/s1
InChIKeyIASVVMMHZUQURO-JTQLQIEISA-N
XLogP4.12
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 2301942) is (2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is COc1cc(NC(=O)[C@H](C)Sc2nnnn2-c2cc(OC)c(Cl)cc2OC)c(OC)cc1Cl.
What is the InChIKey of (2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is IASVVMMHZUQURO-JTQLQIEISA-N. The full InChI is InChI=1S/C20H21Cl2N5O5S/c1-10(19(28)23-13-8-15(29-2)11(21)6-17(13)31-4)33-20-24-25-26-27(20)14-9-16(30-3)12(22)7-18(14)32-5/h6-10H,1-5H3,(H,23,28)/t10-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 514.39 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 2301942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).