(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine

C19H29NO6S — CID 11639918

IUPAC(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine
SMILESCOCO[C@@H]1C[C@H]1CC([C@@H](N)[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H29NO6S/c1-19(2)25-11-16(26-19)18(20)17(10-13-9-15(13)24-12-23-3)27(21,22)14-7-5-4-6-8-14/h4-8,13,15-18H,9-12,20H2,1-3H3/t13-,15+,16+,17?,18-/m0/s1
InChIKeyIQRVXWVTZKWPOQ-CHEOQULUSA-N
MW399.51 g/mol
LogP1.71
Rot. Bonds9

About (1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine

(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine (PubChem CID 11639918) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is (1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine
PubChem CID11639918
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Name(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine
SMILESCOCO[C@@H]1C[C@H]1CC([C@@H](N)[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H29NO6S/c1-19(2)25-11-16(26-19)18(20)17(10-13-9-15(13)24-12-23-3)27(21,22)14-7-5-4-6-8-14/h4-8,13,15-18H,9-12,20H2,1-3H3/t13-,15+,16+,17?,18-/m0/s1
InChIKeyIQRVXWVTZKWPOQ-CHEOQULUSA-N
XLogP1.71
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
methyl (3S,4R)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
CID 102122701
[(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate
CID 125434642
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 68893526
2-[(2R)-2-(methoxymethoxy)cyclopropyl]ethenylsulfonylbenzene
CID 134861174
(1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine
CID 12031080
(2S,3S)-2-amino-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpropanamide
CID 134544727
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
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
tert-butyl-[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)-3-methylbut-2-enoxy]-diphenylsilane
CID 11317720
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167
[(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane
CID 11343164

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine?
The IUPAC name of (1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine (CID 11639918) is (1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine.
What is the SMILES notation for (1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine?
The canonical SMILES for (1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine is COCO[C@@H]1C[C@H]1CC([C@@H](N)[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine?
The InChIKey is IQRVXWVTZKWPOQ-CHEOQULUSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-19(2)25-11-16(26-19)18(20)17(10-13-9-15(13)24-12-23-3)27(21,22)14-7-5-4-6-8-14/h4-8,13,15-18H,9-12,20H2,1-3H3/t13-,15+,16+,17?,18-/m0/s1.
What are the key properties of (1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine?
(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine has a molecular weight of 399.51 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine is sourced from PubChem (CID 11639918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).