(E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine

C26H33NO6S — CID 11569368

IUPAC(E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine
SMILESCOCO[C@@H]1C[C@H]1/C=C(\[C@@H](NCc1ccccc1)[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H33NO6S/c1-26(2)32-17-23(33-26)25(27-16-19-10-6-4-7-11-19)24(15-20-14-22(20)31-18-30-3)34(28,29)21-12-8-5-9-13-21/h4-13,15,20,22-23,25,27H,14,16-18H2,1-3H3/b24-15+/t20-,22+,23+,25-/m0/s1
InChIKeyLQHTUGAAYZQLNB-IUFVTHSVSA-N
MW487.62 g/mol
LogP3.66
Rot. Bonds11

About (E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine

(E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine (PubChem CID 11569368) has the molecular formula C26H33NO6S and a molecular weight of 487.62 g/mol. Its IUPAC name is (E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine
PubChem CID11569368
Molecular FormulaC26H33NO6S
Molecular Weight487.62 g/mol
Exact Mass487.20
IUPAC Name(E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine
SMILESCOCO[C@@H]1C[C@H]1/C=C(\[C@@H](NCc1ccccc1)[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H33NO6S/c1-26(2)32-17-23(33-26)25(27-16-19-10-6-4-7-11-19)24(15-20-14-22(20)31-18-30-3)34(28,29)21-12-8-5-9-13-21/h4-13,15,20,22-23,25,27H,14,16-18H2,1-3H3/b24-15+/t20-,22+,23+,25-/m0/s1
InChIKeyLQHTUGAAYZQLNB-IUFVTHSVSA-N
XLogP3.66
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine with MolForge

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Related Compounds

(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine
CID 11639918
S-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate
CID 10044748
tert-butyl 3-(benzylamino)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 18465678
2-[(2R)-2-(methoxymethoxy)cyclopropyl]ethenylsulfonylbenzene
CID 134861174
methyl (3S,4R)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
CID 102122701
tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate
CID 10864439
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
(E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134835855
(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134836023
methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate
CID 11716472
(2R)-N-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 90138229
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339

Frequently Asked Questions

What is the IUPAC name of (E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine?
The IUPAC name of (E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine (CID 11569368) is (E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine.
What is the SMILES notation for (E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine?
The canonical SMILES for (E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine is COCO[C@@H]1C[C@H]1/C=C(\[C@@H](NCc1ccccc1)[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine?
The InChIKey is LQHTUGAAYZQLNB-IUFVTHSVSA-N. The full InChI is InChI=1S/C26H33NO6S/c1-26(2)32-17-23(33-26)25(27-16-19-10-6-4-7-11-19)24(15-20-14-22(20)31-18-30-3)34(28,29)21-12-8-5-9-13-21/h4-13,15,20,22-23,25,27H,14,16-18H2,1-3H3/b24-15+/t20-,22+,23+,25-/m0/s1.
What are the key properties of (E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine?
(E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine has a molecular weight of 487.62 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-2-(benzenesulfonyl)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]prop-2-en-1-amine is sourced from PubChem (CID 11569368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).