N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide

C19H21N5O3S2 — CID 18207981

IUPACN-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
SMILESCc1ccc(C)c(-n2nnnc2SC(C)C(=O)c2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C19H21N5O3S2/c1-12-5-6-13(2)17(11-12)24-19(20-22-23-24)28-14(3)18(25)15-7-9-16(10-8-15)21-29(4,26)27/h5-11,14,21H,1-4H3
InChIKeyRAOAPDKHCOPMRB-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.01
Rot. Bonds7

About N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide

N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide (PubChem CID 18207981) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
PubChem CID18207981
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC NameN-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
SMILESCc1ccc(C)c(-n2nnnc2SC(C)C(=O)c2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C19H21N5O3S2/c1-12-5-6-13(2)17(11-12)24-19(20-22-23-24)28-14(3)18(25)15-7-9-16(10-8-15)21-29(4,26)27/h5-11,14,21H,1-4H3
InChIKeyRAOAPDKHCOPMRB-UHFFFAOYSA-N
XLogP3.01
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7877902
N-[4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
CID 43023545
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7877974
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877912
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 78519772
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7878048
(2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9494023
1-(4-ethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 5134559
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one
CID 7877799
(2R)-1-(4-chlorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8521893
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566975
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 41001171

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide (CID 18207981) is N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide is Cc1ccc(C)c(-n2nnnc2SC(C)C(=O)c2ccc(NS(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide?
The InChIKey is RAOAPDKHCOPMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-12-5-6-13(2)17(11-12)24-19(20-22-23-24)28-14(3)18(25)15-7-9-16(10-8-15)21-29(4,26)27/h5-11,14,21H,1-4H3.
What are the key properties of N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide?
N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide has a molecular weight of 431.54 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 18207981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).