1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea

C15H23N3O4S — CID 51092812

IUPAC1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
SMILESCN(CCCNC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)S(C)(=O)=O
InChIInChI=1S/C15H23N3O4S/c1-18(23(2,21)22)9-5-8-16-15(20)17-14-12-7-4-3-6-11(12)10-13(14)19/h3-4,6-7,13-14,19H,5,8-10H2,1-2H3,(H2,16,17,20)/t13-,14+/m0/s1
InChIKeyGZWGNVFIFNSDPI-UONOGXRCSA-N
MW341.43 g/mol
LogP0.23
Rot. Bonds6

About 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea

1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea (PubChem CID 51092812) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
PubChem CID51092812
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
SMILESCN(CCCNC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)S(C)(=O)=O
InChIInChI=1S/C15H23N3O4S/c1-18(23(2,21)22)9-5-8-16-15(20)17-14-12-7-4-3-6-11(12)10-13(14)19/h3-4,6-7,13-14,19H,5,8-10H2,1-2H3,(H2,16,17,20)/t13-,14+/m0/s1
InChIKeyGZWGNVFIFNSDPI-UONOGXRCSA-N
XLogP0.23
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[butyl(methyl)amino]ethyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 111121310
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(3-methylbutyl)urea
CID 110894408
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 110904213
1-(2-hydroxyethyl)-3-(2-methyl-2,3-dihydro-1H-inden-1-yl)urea
CID 111116927
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-phenylethyl)urea
CID 75266020
1-(2-butoxyethyl)-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 110923399
N-[2-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoylamino]ethyl]-4-methylbenzamide
CID 136525095
1-(cyclopropylmethyl)-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 110895605
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 110933487
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea
CID 51092809
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[3-(3-methoxyphenyl)propyl]urea
CID 110929163
1-[2-(2-fluorophenyl)ethyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 110895027

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
The IUPAC name of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea (CID 51092812) is 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea is CN(CCCNC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)S(C)(=O)=O.
What is the InChIKey of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
The InChIKey is GZWGNVFIFNSDPI-UONOGXRCSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-18(23(2,21)22)9-5-8-16-15(20)17-14-12-7-4-3-6-11(12)10-13(14)19/h3-4,6-7,13-14,19H,5,8-10H2,1-2H3,(H2,16,17,20)/t13-,14+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea has a molecular weight of 341.43 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea is sourced from PubChem (CID 51092812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).