1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea

C15H25N3O3S — CID 142963691

IUPAC1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea
SMILESCCCC(CC)NC(=O)NS(=O)(=O)c1ccc(CCN)cc1
InChIInChI=1S/C15H25N3O3S/c1-3-5-13(4-2)17-15(19)18-22(20,21)14-8-6-12(7-9-14)10-11-16/h6-9,13H,3-5,10-11,16H2,1-2H3,(H2,17,18,19)
InChIKeyDJGKUEPAEZOVEU-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.75
Rot. Bonds8

About 1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea

1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea (PubChem CID 142963691) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea
PubChem CID142963691
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea
SMILESCCCC(CC)NC(=O)NS(=O)(=O)c1ccc(CCN)cc1
InChIInChI=1S/C15H25N3O3S/c1-3-5-13(4-2)17-15(19)18-22(20,21)14-8-6-12(7-9-14)10-11-16/h6-9,13H,3-5,10-11,16H2,1-2H3,(H2,17,18,19)
InChIKeyDJGKUEPAEZOVEU-UHFFFAOYSA-N
XLogP1.75
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-aminoethyl)phenyl]sulfonyl-3-propylurea
CID 12795529
4-(2-aminoethyl)-N-butan-2-ylbenzenesulfonamide
CID 16643225
3-amino-N-[4-(2-aminoethyl)phenyl]sulfonylpropanamide
CID 110839421
N-[4-(2-aminoethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide
CID 110839455
4-(2-aminoethyl)-N-ethylbenzenesulfonamide
CID 16643231
4-amino-5-[[4-(2-aminoethyl)phenyl]sulfonylamino]-5-oxopentanoic acid
CID 110839428
2-[[4-(2-aminoethyl)phenyl]sulfonylamino]-N-propylpropanamide
CID 79185012
6-amino-N-[4-(2-aminoethyl)phenyl]sulfonylhexanamide
CID 110839422
4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 115755137
4-[4-(2-aminoethyl)phenyl]-N-methylbenzenesulfonamide
CID 171387358
4-(2-aminoethyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83014637
1-[4-(2-aminoethyl)phenyl]sulfonyl-3-[(1S,3R)-3-hydroxycyclohexyl]urea
CID 71313250

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea?
The IUPAC name of 1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea (CID 142963691) is 1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea.
What is the SMILES notation for 1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea?
The canonical SMILES for 1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea is CCCC(CC)NC(=O)NS(=O)(=O)c1ccc(CCN)cc1.
What is the InChIKey of 1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea?
The InChIKey is DJGKUEPAEZOVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-3-5-13(4-2)17-15(19)18-22(20,21)14-8-6-12(7-9-14)10-11-16/h6-9,13H,3-5,10-11,16H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea?
1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea has a molecular weight of 327.45 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)phenyl]sulfonyl-3-hexan-3-ylurea is sourced from PubChem (CID 142963691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).