1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea

C20H30N4O3S — CID 146394318

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea
SMILESCN1CCC[C@H]1CN(C)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H30N4O3S/c1-23-11-5-8-16(23)13-24(2)28(26,27)22-20(25)21-19-17-9-3-6-14(17)12-15-7-4-10-18(15)19/h12,16H,3-11,13H2,1-2H3,(H2,21,22,25)/t16-/m0/s1
InChIKeyCZHRSWOKVRAHKN-INIZCTEOSA-N
MW406.55 g/mol
LogP2.06
Rot. Bonds5

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea (PubChem CID 146394318) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea
PubChem CID146394318
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea
SMILESCN1CCC[C@H]1CN(C)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H30N4O3S/c1-23-11-5-8-16(23)13-24(2)28(26,27)22-20(25)21-19-17-9-3-6-14(17)12-15-7-4-10-18(15)19/h12,16H,3-11,13H2,1-2H3,(H2,21,22,25)/t16-/m0/s1
InChIKeyCZHRSWOKVRAHKN-INIZCTEOSA-N
XLogP2.06
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155225377
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methylsulfamoyl]urea
CID 146394288
CID 175743982
CID 175743982
CID 175947001
CID 175947001
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146394313
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
1-[2-[[cyclopropyl(methyl)amino]methyl]prop-2-enylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
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1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 159265974
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]urea
CID 146394383
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337
N-ethyl-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-propylacetamide
CID 147887689
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea (CID 146394318) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea is CN1CCC[C@H]1CN(C)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea?
The InChIKey is CZHRSWOKVRAHKN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-23-11-5-8-16(23)13-24(2)28(26,27)22-20(25)21-19-17-9-3-6-14(17)12-15-7-4-10-18(15)19/h12,16H,3-11,13H2,1-2H3,(H2,21,22,25)/t16-/m0/s1.
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea has a molecular weight of 406.55 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea is sourced from PubChem (CID 146394318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).