(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide

C20H23BrN2O5S — CID 27760935

IUPAC(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23BrN2O5S/c1-13(2)19(23-29(25,26)16-6-4-15(21)5-7-16)20(24)22-12-14-3-8-17-18(11-14)28-10-9-27-17/h3-8,11,13,19,23H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyOOPNHNNOXQLWDH-UHFFFAOYSA-N
MW483.38 g/mol
LogP2.84
Rot. Bonds7

About (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide

(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide (PubChem CID 27760935) has the molecular formula C20H23BrN2O5S and a molecular weight of 483.38 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide
PubChem CID27760935
Molecular FormulaC20H23BrN2O5S
Molecular Weight483.38 g/mol
Exact Mass482.05
IUPAC Name(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23BrN2O5S/c1-13(2)19(23-29(25,26)16-6-4-15(21)5-7-16)20(24)22-12-14-3-8-17-18(11-14)28-10-9-27-17/h3-8,11,13,19,23H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyOOPNHNNOXQLWDH-UHFFFAOYSA-N
XLogP2.84
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide
CID 25488693
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-fluoro-3-methylphenyl)methyl]-3-methylbutanamide
CID 42928569
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutanamide
CID 55677687
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(methylamino)propanamide
CID 55096613
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methylbutanamide
CID 42960800
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 30478931
2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119499904
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide
CID 60618353
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
CID 120510601
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide (CID 27760935) is (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide?
The InChIKey is OOPNHNNOXQLWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5S/c1-13(2)19(23-29(25,26)16-6-4-15(21)5-7-16)20(24)22-12-14-3-8-17-18(11-14)28-10-9-27-17/h3-8,11,13,19,23H,9-10,12H2,1-2H3,(H,22,24).
What are the key properties of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide?
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide has a molecular weight of 483.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide is sourced from PubChem (CID 27760935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).