N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide

C22H25N3O2S2 — CID 55508857

IUPACN-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCSc2nccn2C2CC2)c2ccccc2)cc1
InChIInChI=1S/C22H25N3O2S2/c1-17-7-11-20(12-8-17)29(26,27)24-21(18-5-3-2-4-6-18)13-16-28-22-23-14-15-25(22)19-9-10-19/h2-8,11-12,14-15,19,21,24H,9-10,13,16H2,1H3
InChIKeyMLVXXRBSGAPJEC-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.73
Rot. Bonds9

About N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide

N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide (PubChem CID 55508857) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide
PubChem CID55508857
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC NameN-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCSc2nccn2C2CC2)c2ccccc2)cc1
InChIInChI=1S/C22H25N3O2S2/c1-17-7-11-20(12-8-17)29(26,27)24-21(18-5-3-2-4-6-18)13-16-28-22-23-14-15-25(22)19-9-10-19/h2-8,11-12,14-15,19,21,24H,9-10,13,16H2,1H3
InChIKeyMLVXXRBSGAPJEC-UHFFFAOYSA-N
XLogP4.73
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide
CID 39967175
4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide
CID 18130922
4-methyl-N-[2-(1-methylimidazol-2-yl)-1-phenylethyl]benzenesulfonamide
CID 102352481
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
N-[3-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 75856643
4-methyl-N-(1-phenyl-4-phenylsulfanylpentyl)benzenesulfonamide
CID 152503716
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide
CID 27694961
4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide
CID 27715059
4-methyl-N-(3-oxo-1-phenylpropyl)benzenesulfonamide
CID 16743861
N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide
CID 11360845
N-[(Z,1R)-1,4-diphenylbut-3-enyl]-4-methylbenzenesulfonamide
CID 11696524

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide (CID 55508857) is N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CCSc2nccn2C2CC2)c2ccccc2)cc1.
What is the InChIKey of N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is MLVXXRBSGAPJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-17-7-11-20(12-8-17)29(26,27)24-21(18-5-3-2-4-6-18)13-16-28-22-23-14-15-25(22)19-9-10-19/h2-8,11-12,14-15,19,21,24H,9-10,13,16H2,1H3.
What are the key properties of N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide?
N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 427.60 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 55508857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).