N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide

C19H22N2O4S — CID 42344402

IUPACN-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(NC[C@H](c1ccccc1)N1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O4S/c22-26(23,16-8-9-18-19(12-16)25-14-24-18)20-13-17(21-10-4-5-11-21)15-6-2-1-3-7-15/h1-3,6-9,12,17,20H,4-5,10-11,13-14H2/t17-/m1/s1
InChIKeyDHPUKSQDCXBAML-QGZVFWFLSA-N
MW374.46 g/mol
LogP2.53
Rot. Bonds6

About N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide

N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 42344402) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID42344402
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC NameN-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(NC[C@H](c1ccccc1)N1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O4S/c22-26(23,16-8-9-18-19(12-16)25-14-24-18)20-13-17(21-10-4-5-11-21)15-6-2-1-3-7-15/h1-3,6-9,12,17,20H,4-5,10-11,13-14H2/t17-/m1/s1
InChIKeyDHPUKSQDCXBAML-QGZVFWFLSA-N
XLogP2.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42344578
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344569
3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 55533528
N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16933043
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 110287526
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 51169408
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide
CID 30674112
4-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzenesulfonamide
CID 2784014
N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 55559247
3-cyano-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 47006104
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 52985984
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-2-sulfonamide
CID 7498084

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide (CID 42344402) is N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide is O=S(=O)(NC[C@H](c1ccccc1)N1CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is DHPUKSQDCXBAML-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N2O4S/c22-26(23,16-8-9-18-19(12-16)25-14-24-18)20-13-17(21-10-4-5-11-21)15-6-2-1-3-7-15/h1-3,6-9,12,17,20H,4-5,10-11,13-14H2/t17-/m1/s1.
What are the key properties of N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide?
N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 374.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 42344402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).