1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

C17H22N2O3S — CID 97309094

IUPAC1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
SMILESCOc1ccc([C@@H]2C[C@H](C)CN2S(=O)(=O)CC2(C#N)CC2)cc1
InChIInChI=1S/C17H22N2O3S/c1-13-9-16(14-3-5-15(22-2)6-4-14)19(10-13)23(20,21)12-17(11-18)7-8-17/h3-6,13,16H,7-10,12H2,1-2H3/t13-,16-/m0/s1
InChIKeyBOXJYZMFIFQOME-BBRMVZONSA-N
MW334.44 g/mol
LogP2.71
Rot. Bonds5

About 1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile (PubChem CID 97309094) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
PubChem CID97309094
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
SMILESCOc1ccc([C@@H]2C[C@H](C)CN2S(=O)(=O)CC2(C#N)CC2)cc1
InChIInChI=1S/C17H22N2O3S/c1-13-9-16(14-3-5-15(22-2)6-4-14)19(10-13)23(20,21)12-17(11-18)7-8-17/h3-6,13,16H,7-10,12H2,1-2H3/t13-,16-/m0/s1
InChIKeyBOXJYZMFIFQOME-BBRMVZONSA-N
XLogP2.71
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile (CID 97309094) is 1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile is COc1ccc([C@@H]2C[C@H](C)CN2S(=O)(=O)CC2(C#N)CC2)cc1.
What is the InChIKey of 1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The InChIKey is BOXJYZMFIFQOME-BBRMVZONSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-13-9-16(14-3-5-15(22-2)6-4-14)19(10-13)23(20,21)12-17(11-18)7-8-17/h3-6,13,16H,7-10,12H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of 1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile has a molecular weight of 334.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 97309094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).