N-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide

C21H22F3N5O3S2 — CID 170761741

IUPACN-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide
SMILESCN1NNN=C1Sc1ccc(S(=O)(=O)C(F)(F)F)cc1C(=O)Nc1ccc(C2CCCC2)cc1
InChIInChI=1S/C21H22F3N5O3S2/c1-29-20(26-27-28-29)33-18-11-10-16(34(31,32)21(22,23)24)12-17(18)19(30)25-15-8-6-14(7-9-15)13-4-2-3-5-13/h6-13,27-28H,2-5H2,1H3,(H,25,30)
InChIKeyBEVLLXKGFYZWBP-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.21
Rot. Bonds5

About N-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide

N-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide (PubChem CID 170761741) has the molecular formula C21H22F3N5O3S2 and a molecular weight of 513.57 g/mol. Its IUPAC name is N-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide
PubChem CID170761741
Molecular FormulaC21H22F3N5O3S2
Molecular Weight513.57 g/mol
Exact Mass513.11
IUPAC NameN-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide
SMILESCN1NNN=C1Sc1ccc(S(=O)(=O)C(F)(F)F)cc1C(=O)Nc1ccc(C2CCCC2)cc1
InChIInChI=1S/C21H22F3N5O3S2/c1-29-20(26-27-28-29)33-18-11-10-16(34(31,32)21(22,23)24)12-17(18)19(30)25-15-8-6-14(7-9-15)13-4-2-3-5-13/h6-13,27-28H,2-5H2,1H3,(H,25,30)
InChIKeyBEVLLXKGFYZWBP-UHFFFAOYSA-N
XLogP4.21
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide (CID 170761741) is N-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide is CN1NNN=C1Sc1ccc(S(=O)(=O)C(F)(F)F)cc1C(=O)Nc1ccc(C2CCCC2)cc1.
What is the InChIKey of N-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide?
The InChIKey is BEVLLXKGFYZWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S2/c1-29-20(26-27-28-29)33-18-11-10-16(34(31,32)21(22,23)24)12-17(18)19(30)25-15-8-6-14(7-9-15)13-4-2-3-5-13/h6-13,27-28H,2-5H2,1H3,(H,25,30).
What are the key properties of N-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide?
N-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide has a molecular weight of 513.57 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 170761741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).