[1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol

C22H29N3O3S — CID 44565028

IUPAC[1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol
SMILESC[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C2(CO)CC2)cc1
InChIInChI=1S/C22H29N3O3S/c1-18-16-24(13-8-19-6-11-23-12-7-19)14-15-25(18)29(27,28)21-4-2-20(3-5-21)22(17-26)9-10-22/h2-7,11-12,18,26H,8-10,13-17H2,1H3/t18-/m1/s1
InChIKeyHWVGRXNBCKXTCV-GOSISDBHSA-N
MW415.56 g/mol
LogP2.04
Rot. Bonds7

About [1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol

[1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol (PubChem CID 44565028) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is [1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol
PubChem CID44565028
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name[1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol
SMILESC[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C2(CO)CC2)cc1
InChIInChI=1S/C22H29N3O3S/c1-18-16-24(13-8-19-6-11-23-12-7-19)14-15-25(18)29(27,28)21-4-2-20(3-5-21)22(17-26)9-10-22/h2-7,11-12,18,26H,8-10,13-17H2,1H3/t18-/m1/s1
InChIKeyHWVGRXNBCKXTCV-GOSISDBHSA-N
XLogP2.04
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol?
The IUPAC name of [1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol (CID 44565028) is [1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol?
The canonical SMILES for [1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol is C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C2(CO)CC2)cc1.
What is the InChIKey of [1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol?
The InChIKey is HWVGRXNBCKXTCV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-18-16-24(13-8-19-6-11-23-12-7-19)14-15-25(18)29(27,28)21-4-2-20(3-5-21)22(17-26)9-10-22/h2-7,11-12,18,26H,8-10,13-17H2,1H3/t18-/m1/s1.
What are the key properties of [1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol?
[1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol has a molecular weight of 415.56 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]cyclopropyl]methanol is sourced from PubChem (CID 44565028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).