(2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine

C29H35NO5S — CID 10962270

IUPAC(2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine
SMILESCC1(C)OC[C@H](CN(Cc2ccccc2)[C@H](COCc2ccccc2)CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C29H35NO5S/c1-29(2)34-22-27(35-29)19-30(18-24-12-6-3-7-13-24)26(21-33-20-25-14-8-4-9-15-25)23-36(31,32)28-16-10-5-11-17-28/h3-17,26-27H,18-23H2,1-2H3/t26-,27+/m1/s1
InChIKeyJCNYWEHCKHJTQJ-SXOMAYOGSA-N
MW509.67 g/mol
LogP4.70
Rot. Bonds12

About (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine

(2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine (PubChem CID 10962270) has the molecular formula C29H35NO5S and a molecular weight of 509.67 g/mol. Its IUPAC name is (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine.

Molecular Properties

Compound Name(2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine
PubChem CID10962270
Molecular FormulaC29H35NO5S
Molecular Weight509.67 g/mol
Exact Mass509.22
IUPAC Name(2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine
SMILESCC1(C)OC[C@H](CN(Cc2ccccc2)[C@H](COCc2ccccc2)CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C29H35NO5S/c1-29(2)34-22-27(35-29)19-30(18-24-12-6-3-7-13-24)26(21-33-20-25-14-8-4-9-15-25)23-36(31,32)28-16-10-5-11-17-28/h3-17,26-27H,18-23H2,1-2H3/t26-,27+/m1/s1
InChIKeyJCNYWEHCKHJTQJ-SXOMAYOGSA-N
XLogP4.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine with MolForge

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Related Compounds

[[4-[(3,5-Difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate
CID 143547383
[(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol
CID 16663482
pyrrolidino(-2d)[Tos(-3d)][Bn(-5)]b-D-Araf1Me
CID 24894582
(2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine
CID 45142413
(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide
CID 53253658
cHexNH(-2d)[Tos(-3d)][Bn(-5)]b-D-Araf1Me
CID 101861626
(4R)-3-[1-(benzenesulfonyl)-5-phenylmethoxypentyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 134881751
(4R,5R)-2-methoxy-4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine
CID 10895150
(3aR,6S,7R,7aS)-1-benzyl-7-(4-methylphenyl)sulfonyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
CID 12100329
(3-Tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate
CID 23039932
[(2S,5R)-2-phenyl-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 58583045
4-[Benzenesulfonyl(phenyl)methyl]-2-phenylmorpholine
CID 67099956

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine?
The IUPAC name of (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine (CID 10962270) is (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine.
What is the SMILES notation for (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine?
The canonical SMILES for (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine is CC1(C)OC[C@H](CN(Cc2ccccc2)[C@H](COCc2ccccc2)CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine?
The InChIKey is JCNYWEHCKHJTQJ-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H35NO5S/c1-29(2)34-22-27(35-29)19-30(18-24-12-6-3-7-13-24)26(21-33-20-25-14-8-4-9-15-25)23-36(31,32)28-16-10-5-11-17-28/h3-17,26-27H,18-23H2,1-2H3/t26-,27+/m1/s1.
What are the key properties of (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine?
(2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine has a molecular weight of 509.67 g/mol, XLogP of 4.70, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine is sourced from PubChem (CID 10962270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).