(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide

C20H22ClN5OS — CID 7455244

IUPAC(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN5OS/c1-4-13(2)17-7-5-6-8-18(17)22-19(27)14(3)28-20-23-24-25-26(20)16-11-9-15(21)10-12-16/h5-14H,4H2,1-3H3,(H,22,27)/t13-,14+/m1/s1
InChIKeyPXLPCFCUKCSMJP-KGLIPLIRSA-N
MW415.95 g/mol
LogP4.95
Rot. Bonds7

About (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 7455244) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID7455244
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC Name(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN5OS/c1-4-13(2)17-7-5-6-8-18(17)22-19(27)14(3)28-20-23-24-25-26(20)16-11-9-15(21)10-12-16/h5-14H,4H2,1-3H3,(H,22,27)/t13-,14+/m1/s1
InChIKeyPXLPCFCUKCSMJP-KGLIPLIRSA-N
XLogP4.95
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9407787
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
CID 16535787
(2R)-N-(2-chlorophenyl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464828
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234344
(2S)-N-naphthalen-1-yl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7561558
N-(2-chloro-4-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16535777
(2S)-N-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464745
(2R)-N-(2-ethoxyphenyl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464651
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide
CID 112773571
(2S)-N-(5-chloro-2-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9462286
N-(4-acetylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42963660
(2S)-N-(2-chloro-3-pyridinyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8997462

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide (CID 7455244) is (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide is CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is PXLPCFCUKCSMJP-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-4-13(2)17-7-5-6-8-18(17)22-19(27)14(3)28-20-23-24-25-26(20)16-11-9-15(21)10-12-16/h5-14H,4H2,1-3H3,(H,22,27)/t13-,14+/m1/s1.
What are the key properties of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 415.95 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 7455244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).