(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide

C17H24N2O5S — CID 30476789

IUPAC(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H24N2O5S/c1-3-12(2)18-17(20)14-5-4-8-19(14)25(21,22)13-6-7-15-16(11-13)24-10-9-23-15/h6-7,11-12,14H,3-5,8-10H2,1-2H3,(H,18,20)/t12-,14-/m0/s1
InChIKeyGYRVFMQXDRQEHN-JSGCOSHPSA-N
MW368.46 g/mol
LogP1.53
Rot. Bonds5

About (2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide (PubChem CID 30476789) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
PubChem CID30476789
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H24N2O5S/c1-3-12(2)18-17(20)14-5-4-8-19(14)25(21,22)13-6-7-15-16(11-13)24-10-9-23-15/h6-7,11-12,14H,3-5,8-10H2,1-2H3,(H,18,20)/t12-,14-/m0/s1
InChIKeyGYRVFMQXDRQEHN-JSGCOSHPSA-N
XLogP1.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide
CID 30381376
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide
CID 43008366
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24619763
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 51711056
N-(3-acetamidophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 24619600
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 4839984
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 26004128
methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate
CID 43053567
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 51716492
(2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 25491791
[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 42900365

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide (CID 30476789) is (2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide is CC[C@H](C)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
The InChIKey is GYRVFMQXDRQEHN-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-3-12(2)18-17(20)14-5-4-8-19(14)25(21,22)13-6-7-15-16(11-13)24-10-9-23-15/h6-7,11-12,14H,3-5,8-10H2,1-2H3,(H,18,20)/t12-,14-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 30476789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).