3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea

C17H29N3O3S — CID 87038970

IUPAC3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea
SMILESCC(C)CN(CCN(C)C)C(=O)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H29N3O3S/c1-15(2)14-20(12-11-19(3)4)17(21)18-10-13-24(22,23)16-8-6-5-7-9-16/h5-9,15H,10-14H2,1-4H3,(H,18,21)
InChIKeyNGMLFGVPAKVDPU-UHFFFAOYSA-N
MW355.50 g/mol
LogP1.69
Rot. Bonds9

About 3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea

3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea (PubChem CID 87038970) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea
PubChem CID87038970
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea
SMILESCC(C)CN(CCN(C)C)C(=O)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H29N3O3S/c1-15(2)14-20(12-11-19(3)4)17(21)18-10-13-24(22,23)16-8-6-5-7-9-16/h5-9,15H,10-14H2,1-4H3,(H,18,21)
InChIKeyNGMLFGVPAKVDPU-UHFFFAOYSA-N
XLogP1.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-2-phenylethyl]-1-(2-methylpropyl)urea
CID 86999370
N-[2-(benzenesulfonyl)ethyl]-2-methylpropanamide
CID 21034169
1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea
CID 14855265
N-[2-(dimethylamino)ethyl]-2-(methylamino)-N-(2-methylpropyl)benzamide
CID 61377482
1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)ethyl]-1-[2-(N-methylanilino)ethyl]urea
CID 14855277
2-[[2-(benzenesulfonyl)ethyl-propan-2-ylcarbamoyl]amino]ethyl-diethylazanium
CID 86308700
3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190065
N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine
CID 113230159
1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea
CID 108887104
1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111065089
1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea
CID 108883218
3-[bis(2-methylpropyl)carbamoylamino]propanoic acid
CID 61378500

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea?
The IUPAC name of 3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea (CID 87038970) is 3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea.
What is the SMILES notation for 3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea?
The canonical SMILES for 3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea is CC(C)CN(CCN(C)C)C(=O)NCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea?
The InChIKey is NGMLFGVPAKVDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-15(2)14-20(12-11-19(3)4)17(21)18-10-13-24(22,23)16-8-6-5-7-9-16/h5-9,15H,10-14H2,1-4H3,(H,18,21).
What are the key properties of 3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea?
3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea has a molecular weight of 355.50 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 87038970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).