N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride

C17H25ClN2O4S — CID 154899549

IUPACN-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)N[C@H]1CN(Cc2ccc3c(c2)OCCO3)C[C@@H]1C1CC1.Cl
InChIInChI=1S/C17H24N2O4S.ClH/c1-24(20,21)18-15-11-19(10-14(15)13-3-4-13)9-12-2-5-16-17(8-12)23-7-6-22-16;/h2,5,8,13-15,18H,3-4,6-7,9-11H2,1H3;1H/t14-,15+;/m1./s1
InChIKeyIXYUECCTUUMFIF-LIOBNPLQSA-N
MW388.92 g/mol
LogP1.64
Rot. Bonds5

About N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride

N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride (PubChem CID 154899549) has the molecular formula C17H25ClN2O4S and a molecular weight of 388.92 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride
PubChem CID154899549
Molecular FormulaC17H25ClN2O4S
Molecular Weight388.92 g/mol
Exact Mass388.12
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)N[C@H]1CN(Cc2ccc3c(c2)OCCO3)C[C@@H]1C1CC1.Cl
InChIInChI=1S/C17H24N2O4S.ClH/c1-24(20,21)18-15-11-19(10-14(15)13-3-4-13)9-12-2-5-16-17(8-12)23-7-6-22-16;/h2,5,8,13-15,18H,3-4,6-7,9-11H2,1H3;1H/t14-,15+;/m1./s1
InChIKeyIXYUECCTUUMFIF-LIOBNPLQSA-N
XLogP1.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
CID 133131486
N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 154897828
N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100871471
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65063414
(1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135091796
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-4-carbonitrile
CID 119103462
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
CID 79609676
N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 2788662
N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 25302920
(3R)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpiperidine-1-sulfonamide
CID 94021508
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine
CID 167827838
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
CID 65059851

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride (CID 154899549) is N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride is CS(=O)(=O)N[C@H]1CN(Cc2ccc3c(c2)OCCO3)C[C@@H]1C1CC1.Cl.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
The InChIKey is IXYUECCTUUMFIF-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H24N2O4S.ClH/c1-24(20,21)18-15-11-19(10-14(15)13-3-4-13)9-12-2-5-16-17(8-12)23-7-6-22-16;/h2,5,8,13-15,18H,3-4,6-7,9-11H2,1H3;1H/t14-,15+;/m1./s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride has a molecular weight of 388.92 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 154899549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).