N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide

C24H32N2O7S — CID 54649063

IUPACN-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCO[C@@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H32N2O7S/c1-17(13-26(18(2)15-27)34(29,30)20-8-6-5-7-9-20)23(31-4)14-25(3)24(28)19-10-11-21-22(12-19)33-16-32-21/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18+,23+/m1/s1
InChIKeyADONDIFMYIEKMI-STSQHVNTSA-N
MW492.59 g/mol
LogP2.21
Rot. Bonds11

About N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 54649063) has the molecular formula C24H32N2O7S and a molecular weight of 492.59 g/mol. Its IUPAC name is N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID54649063
Molecular FormulaC24H32N2O7S
Molecular Weight492.59 g/mol
Exact Mass492.19
IUPAC NameN-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCO[C@@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H32N2O7S/c1-17(13-26(18(2)15-27)34(29,30)20-8-6-5-7-9-20)23(31-4)14-25(3)24(28)19-10-11-21-22(12-19)33-16-32-21/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18+,23+/m1/s1
InChIKeyADONDIFMYIEKMI-STSQHVNTSA-N
XLogP2.21
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

N-[(2S,3S)-4-[(4-fluorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54649097
N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54649272
N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide
CID 54649109
N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide
CID 91511303
N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54992436
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 95625359
N-(1-ethylsulfonylpropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 56805506
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 76910914
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
CID 43090104

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 54649063) is N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide is CO[C@@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is ADONDIFMYIEKMI-STSQHVNTSA-N. The full InChI is InChI=1S/C24H32N2O7S/c1-17(13-26(18(2)15-27)34(29,30)20-8-6-5-7-9-20)23(31-4)14-25(3)24(28)19-10-11-21-22(12-19)33-16-32-21/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18+,23+/m1/s1.
What are the key properties of N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 492.59 g/mol, XLogP of 2.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54649063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).