1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea

C22H45ClN2O3S — CID 21322872

IUPAC1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea
SMILESCCCCCCCCCCCCCCCCCC(C)NC(=O)NS(=O)(=O)CCCl
InChIInChI=1S/C22H45ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)24-22(26)25-29(27,28)20-19-23/h21H,3-20H2,1-2H3,(H2,24,25,26)
InChIKeyDVXCKUWNPZLNJL-UHFFFAOYSA-N
MW453.13 g/mol
LogP6.50
Rot. Bonds20

About 1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea

1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea (PubChem CID 21322872) has the molecular formula C22H45ClN2O3S and a molecular weight of 453.13 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea
PubChem CID21322872
Molecular FormulaC22H45ClN2O3S
Molecular Weight453.13 g/mol
Exact Mass452.28
IUPAC Name1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea
SMILESCCCCCCCCCCCCCCCCCC(C)NC(=O)NS(=O)(=O)CCCl
InChIInChI=1S/C22H45ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)24-22(26)25-29(27,28)20-19-23/h21H,3-20H2,1-2H3,(H2,24,25,26)
InChIKeyDVXCKUWNPZLNJL-UHFFFAOYSA-N
XLogP6.50
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.13
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea?
The IUPAC name of 1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea (CID 21322872) is 1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea is CCCCCCCCCCCCCCCCCC(C)NC(=O)NS(=O)(=O)CCCl.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea?
The InChIKey is DVXCKUWNPZLNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)24-22(26)25-29(27,28)20-19-23/h21H,3-20H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea?
1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea has a molecular weight of 453.13 g/mol, XLogP of 6.50, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-3-nonadecan-2-ylurea is sourced from PubChem (CID 21322872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).