(3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine

C19H21ClN2O3S — CID 99846519

IUPAC(3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine
SMILESC[C@H]1Cc2cc(S(=O)(=O)N3CC[C@@H](Nc4ccccc4)C3)cc(Cl)c2O1
InChIInChI=1S/C19H21ClN2O3S/c1-13-9-14-10-17(11-18(20)19(14)25-13)26(23,24)22-8-7-16(12-22)21-15-5-3-2-4-6-15/h2-6,10-11,13,16,21H,7-9,12H2,1H3/t13-,16+/m0/s1
InChIKeyZMJATNZXZHJBLO-XJKSGUPXSA-N
MW392.91 g/mol
LogP3.54
Rot. Bonds4

About (3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine

(3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine (PubChem CID 99846519) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is (3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine
PubChem CID99846519
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name(3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine
SMILESC[C@H]1Cc2cc(S(=O)(=O)N3CC[C@@H](Nc4ccccc4)C3)cc(Cl)c2O1
InChIInChI=1S/C19H21ClN2O3S/c1-13-9-14-10-17(11-18(20)19(14)25-13)26(23,24)22-8-7-16(12-22)21-15-5-3-2-4-6-15/h2-6,10-11,13,16,21H,7-9,12H2,1H3/t13-,16+/m0/s1
InChIKeyZMJATNZXZHJBLO-XJKSGUPXSA-N
XLogP3.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine
CID 119972287
1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperazine;hydrochloride
CID 119961912
(3R)-1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidin-3-amine
CID 52872809
1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 94808929
1-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-N-phenylpiperidin-3-amine
CID 127489277
N-methyl-1-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine
CID 119977775
methyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 101364585
1-(3,4-dichlorophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980298
1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-N-phenylpyrrolidin-3-amine
CID 133301487
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(3-methylphenyl)piperidin-4-amine
CID 167859717
N-methyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119963029
N-[1-(benzenesulfonyl)pyrrolidin-3-yl]benzenesulfonamide
CID 91241867

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine?
The IUPAC name of (3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine (CID 99846519) is (3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine is C[C@H]1Cc2cc(S(=O)(=O)N3CC[C@@H](Nc4ccccc4)C3)cc(Cl)c2O1.
What is the InChIKey of (3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine?
The InChIKey is ZMJATNZXZHJBLO-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-13-9-14-10-17(11-18(20)19(14)25-13)26(23,24)22-8-7-16(12-22)21-15-5-3-2-4-6-15/h2-6,10-11,13,16,21H,7-9,12H2,1H3/t13-,16+/m0/s1.
What are the key properties of (3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine?
(3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine has a molecular weight of 392.91 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine is sourced from PubChem (CID 99846519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).