1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea

C21H38N4O3S — CID 14855265

IUPAC1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCNC(=O)N(CCN(CC)CC)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H38N4O3S/c1-5-23(6-2)15-14-22-21(26)25(17-16-24(7-3)8-4)18-19-29(27,28)20-12-10-9-11-13-20/h9-13H,5-8,14-19H2,1-4H3,(H,22,26)
InChIKeyJIDNFGINWSWIID-UHFFFAOYSA-N
MW426.63 g/mol
LogP2.16
Rot. Bonds14

About 1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea

1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea (PubChem CID 14855265) has the molecular formula C21H38N4O3S and a molecular weight of 426.63 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea
PubChem CID14855265
Molecular FormulaC21H38N4O3S
Molecular Weight426.63 g/mol
Exact Mass426.27
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCNC(=O)N(CCN(CC)CC)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H38N4O3S/c1-5-23(6-2)15-14-22-21(26)25(17-16-24(7-3)8-4)18-19-29(27,28)20-12-10-9-11-13-20/h9-13H,5-8,14-19H2,1-4H3,(H,22,26)
InChIKeyJIDNFGINWSWIID-UHFFFAOYSA-N
XLogP2.16
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)ethyl]-1-[2-(N-methylanilino)ethyl]urea
CID 14855277
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
CID 90483049
1,3-bis[2-(diethylamino)ethyl]-1-(2-phenoxyethyl)urea
CID 14855287
3-(benzenesulfonyl)-N-[3-(diethylamino)propyl]propanamide;hydrochloride
CID 90483046
3-(benzenesulfonyl)-N-[2-[2-(diethylamino)ethoxy]ethyl]propanamide
CID 110618471
3-[2-(benzenesulfonyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)urea
CID 87038970
1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 70360564
2-[[2-(benzenesulfonyl)ethyl-propan-2-ylcarbamoyl]amino]ethyl-diethylazanium
CID 86308700
2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
CID 71345032
2-[2-(diethylamino)ethylcarbamoyl]benzoic acid
CID 17218370
2-[2-[carboxymethyl-[2-(diethylamino)ethylcarbamoyl]amino]ethyl-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]amino]acetic acid
CID 24861222
N-[2-(diethylamino)ethyl]-2-hydroxyimino-2-phenylacetamide
CID 6803126

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea (CID 14855265) is 1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea is CCN(CC)CCNC(=O)N(CCN(CC)CC)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea?
The InChIKey is JIDNFGINWSWIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3S/c1-5-23(6-2)15-14-22-21(26)25(17-16-24(7-3)8-4)18-19-29(27,28)20-12-10-9-11-13-20/h9-13H,5-8,14-19H2,1-4H3,(H,22,26).
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea?
1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea has a molecular weight of 426.63 g/mol, XLogP of 2.16, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea is sourced from PubChem (CID 14855265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).