1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea

C15H21ClN2O3S — CID 97227324

IUPAC1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)N[C@@H]1CCc2c(Cl)cccc21
InChIInChI=1S/C15H21ClN2O3S/c1-10(8-9-22(2,20)21)17-15(19)18-14-7-6-11-12(14)4-3-5-13(11)16/h3-5,10,14H,6-9H2,1-2H3,(H2,17,18,19)/t10-,14+/m0/s1
InChIKeyGPTHHKWKBVXSHJ-IINYFYTJSA-N
MW344.86 g/mol
LogP2.45
Rot. Bonds5

About 1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea

1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea (PubChem CID 97227324) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is 1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
PubChem CID97227324
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Name1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)N[C@@H]1CCc2c(Cl)cccc21
InChIInChI=1S/C15H21ClN2O3S/c1-10(8-9-22(2,20)21)17-15(19)18-14-7-6-11-12(14)4-3-5-13(11)16/h3-5,10,14H,6-9H2,1-2H3,(H2,17,18,19)/t10-,14+/m0/s1
InChIKeyGPTHHKWKBVXSHJ-IINYFYTJSA-N
XLogP2.45
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea with MolForge

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Related Compounds

1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2-methylbutyl)urea
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1-(4-amino-2,3-dihydro-1H-inden-1-yl)-3-propan-2-ylurea
CID 165476164
1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 98891746
[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]urea
CID 129403037
N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-3-(dimethylsulfamoyl)propanamide
CID 75514637
4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine
CID 75434117
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CID 56800336
(2S,4S)-N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpiperidine-4-carboxamide
CID 120625253
3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide
CID 70987923
2-amino-N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpentanamide
CID 119746692
3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea?
The IUPAC name of 1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea (CID 97227324) is 1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea.
What is the SMILES notation for 1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea?
The canonical SMILES for 1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea is C[C@@H](CCS(C)(=O)=O)NC(=O)N[C@@H]1CCc2c(Cl)cccc21.
What is the InChIKey of 1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea?
The InChIKey is GPTHHKWKBVXSHJ-IINYFYTJSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-10(8-9-22(2,20)21)17-15(19)18-14-7-6-11-12(14)4-3-5-13(11)16/h3-5,10,14H,6-9H2,1-2H3,(H2,17,18,19)/t10-,14+/m0/s1.
What are the key properties of 1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea?
1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea has a molecular weight of 344.86 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea is sourced from PubChem (CID 97227324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).