(3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol

C12H17ClN2O3S — CID 131891133

IUPAC(3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol
SMILESCN(C)[C@H]1CN(S(=O)(=O)c2cccc(Cl)c2)C[C@@H]1O
InChIInChI=1S/C12H17ClN2O3S/c1-14(2)11-7-15(8-12(11)16)19(17,18)10-5-3-4-9(13)6-10/h3-6,11-12,16H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyBZHXLYTURDJDTP-RYUDHWBXSA-N
MW304.80 g/mol
LogP0.64
Rot. Bonds3

About (3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol

(3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol (PubChem CID 131891133) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is (3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol
PubChem CID131891133
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name(3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol
SMILESCN(C)[C@H]1CN(S(=O)(=O)c2cccc(Cl)c2)C[C@@H]1O
InChIInChI=1S/C12H17ClN2O3S/c1-14(2)11-7-15(8-12(11)16)19(17,18)10-5-3-4-9(13)6-10/h3-6,11-12,16H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyBZHXLYTURDJDTP-RYUDHWBXSA-N
XLogP0.64
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol
CID 126840748
1-(3-chlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18074509
4-(3-chlorophenyl)sulfonyl-2,6-dimethyl-1-phenylpiperazine
CID 110413210
[3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylphenyl]methanol
CID 81469076
3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
CID 124859619
(3R,4S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411225
(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-cyclopropylpyrrolidin-3-amine
CID 133125721
1-(3-chlorophenyl)sulfonyl-3-cyclohexylsulfonylazetidine
CID 90594008
1-(3-hydroxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106670534
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226
(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 131921248
1-(3-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030624

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol (CID 131891133) is (3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol is CN(C)[C@H]1CN(S(=O)(=O)c2cccc(Cl)c2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol?
The InChIKey is BZHXLYTURDJDTP-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-14(2)11-7-15(8-12(11)16)19(17,18)10-5-3-4-9(13)6-10/h3-6,11-12,16H,7-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol?
(3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol has a molecular weight of 304.80 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol is sourced from PubChem (CID 131891133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).