1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea

C13H19ClN4O3S — CID 124608464

IUPAC1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea
SMILESNS(=O)(=O)CCNC(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C13H19ClN4O3S/c14-10-2-1-3-12(8-10)18-6-4-11(9-18)17-13(19)16-5-7-22(15,20)21/h1-3,8,11H,4-7,9H2,(H2,15,20,21)(H2,16,17,19)/t11-/m0/s1
InChIKeyNTTASLGZMBWFRM-NSHDSACASA-N
MW346.84 g/mol
LogP0.51
Rot. Bonds5

About 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea

1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea (PubChem CID 124608464) has the molecular formula C13H19ClN4O3S and a molecular weight of 346.84 g/mol. Its IUPAC name is 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea
PubChem CID124608464
Molecular FormulaC13H19ClN4O3S
Molecular Weight346.84 g/mol
Exact Mass346.09
IUPAC Name1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea
SMILESNS(=O)(=O)CCNC(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C13H19ClN4O3S/c14-10-2-1-3-12(8-10)18-6-4-11(9-18)17-13(19)16-5-7-22(15,20)21/h1-3,8,11H,4-7,9H2,(H2,15,20,21)(H2,16,17,19)/t11-/m0/s1
InChIKeyNTTASLGZMBWFRM-NSHDSACASA-N
XLogP0.51
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
CID 124608563
1-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
CID 124608564
(2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride
CID 119899554
5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride
CID 120647736
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 96530358
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 109463427
N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-5-hydroxypentanamide
CID 97255932
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine
CID 109462606
2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 109463456
N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119899530
3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid
CID 122009296

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea?
The IUPAC name of 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea (CID 124608464) is 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea.
What is the SMILES notation for 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea?
The canonical SMILES for 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea is NS(=O)(=O)CCNC(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea?
The InChIKey is NTTASLGZMBWFRM-NSHDSACASA-N. The full InChI is InChI=1S/C13H19ClN4O3S/c14-10-2-1-3-12(8-10)18-6-4-11(9-18)17-13(19)16-5-7-22(15,20)21/h1-3,8,11H,4-7,9H2,(H2,15,20,21)(H2,16,17,19)/t11-/m0/s1.
What are the key properties of 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea?
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea has a molecular weight of 346.84 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea is sourced from PubChem (CID 124608464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).