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

C18H16ClF2N5O2S — CID 42973075

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1
InChIInChI=1S/C18H16ClF2N5O2S/c1-10-3-6-13(7-4-10)26-18(23-24-25-26)29-11(2)16(27)22-12-5-8-15(14(19)9-12)28-17(20)21/h3-9,11,17H,1-2H3,(H,22,27)
InChIKeyBYXVURMGCXTHJC-UHFFFAOYSA-N
MW439.88 g/mol
LogP4.34
Rot. Bonds7

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

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 42973075) has the molecular formula C18H16ClF2N5O2S and a molecular weight of 439.88 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID42973075
Molecular FormulaC18H16ClF2N5O2S
Molecular Weight439.88 g/mol
Exact Mass439.07
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1
InChIInChI=1S/C18H16ClF2N5O2S/c1-10-3-6-13(7-4-10)26-18(23-24-25-26)29-11(2)16(27)22-12-5-8-15(14(19)9-12)28-17(20)21/h3-9,11,17H,1-2H3,(H,22,27)
InChIKeyBYXVURMGCXTHJC-UHFFFAOYSA-N
XLogP4.34
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(4-acetamidophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464631
(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7474000
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9493741
(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
(2R)-N-(2-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615777
(2R)-N-(4-cyanophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9407792
(2S)-N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 41312479
(2S)-N-(4-ethoxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9462204
N-[4-(difluoromethoxy)phenyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 46815744
(2R)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 25471937
(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 25471935

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 42973075) is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1ccc(-n2nnnc2SC(C)C(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is BYXVURMGCXTHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N5O2S/c1-10-3-6-13(7-4-10)26-18(23-24-25-26)29-11(2)16(27)22-12-5-8-15(14(19)9-12)28-17(20)21/h3-9,11,17H,1-2H3,(H,22,27).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 439.88 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 42973075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).