(2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide

C19H21NO5S — CID 139625464

IUPAC(2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide
SMILESCOc1ccc(CN(CS(=O)(=O)c2ccccc2)C(=O)[C@@H]2O[C@@H]2C)cc1
InChIInChI=1S/C19H21NO5S/c1-14-18(25-14)19(21)20(12-15-8-10-16(24-2)11-9-15)13-26(22,23)17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3/t14-,18-/m1/s1
InChIKeyLNTUGTAIJQMKHZ-RDTXWAMCSA-N
MW375.45 g/mol
LogP2.24
Rot. Bonds7

About (2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide

(2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide (PubChem CID 139625464) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is (2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide
PubChem CID139625464
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name(2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide
SMILESCOc1ccc(CN(CS(=O)(=O)c2ccccc2)C(=O)[C@@H]2O[C@@H]2C)cc1
InChIInChI=1S/C19H21NO5S/c1-14-18(25-14)19(21)20(12-15-8-10-16(24-2)11-9-15)13-26(22,23)17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3/t14-,18-/m1/s1
InChIKeyLNTUGTAIJQMKHZ-RDTXWAMCSA-N
XLogP2.24
TPSA76.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 112779738
2-(benzenesulfonyl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine
CID 27652368
N-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]acetamide
CID 141361158
1-methoxy-4-(3-phenylpropylsulfonyl)benzene
CID 54270820
[(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate
CID 139625459
N,N-dibenzyl-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 126373552
N,N-dibenzyl-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 27001178
1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 26250294
(2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide
CID 11486607
(2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1004340
cis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 10736663
N-ethyl-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide
CID 52572788

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide?
The IUPAC name of (2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide (CID 139625464) is (2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide.
What is the SMILES notation for (2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide?
The canonical SMILES for (2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide is COc1ccc(CN(CS(=O)(=O)c2ccccc2)C(=O)[C@@H]2O[C@@H]2C)cc1.
What is the InChIKey of (2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide?
The InChIKey is LNTUGTAIJQMKHZ-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-14-18(25-14)19(21)20(12-15-8-10-16(24-2)11-9-15)13-26(22,23)17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3/t14-,18-/m1/s1.
What are the key properties of (2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide?
(2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-methyloxirane-2-carboxamide is sourced from PubChem (CID 139625464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).