1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea

C27H34ClN5O5S2 — CID 44569422

IUPAC1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea
SMILESCc1ccc(S(=O)(=O)NCCN(CCNC(=O)Nc2ccc(Cl)cc2)CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H34ClN5O5S2/c1-21-3-11-25(12-4-21)39(35,36)30-16-19-33(18-15-29-27(34)32-24-9-7-23(28)8-10-24)20-17-31-40(37,38)26-13-5-22(2)6-14-26/h3-14,30-31H,15-20H2,1-2H3,(H2,29,32,34)
InChIKeyDFGWBQQCKJSPFJ-UHFFFAOYSA-N
MW608.19 g/mol
LogP3.34
Rot. Bonds14

About 1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea

1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea (PubChem CID 44569422) has the molecular formula C27H34ClN5O5S2 and a molecular weight of 608.19 g/mol. Its IUPAC name is 1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea
PubChem CID44569422
Molecular FormulaC27H34ClN5O5S2
Molecular Weight608.19 g/mol
Exact Mass607.17
IUPAC Name1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea
SMILESCc1ccc(S(=O)(=O)NCCN(CCNC(=O)Nc2ccc(Cl)cc2)CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H34ClN5O5S2/c1-21-3-11-25(12-4-21)39(35,36)30-16-19-33(18-15-29-27(34)32-24-9-7-23(28)8-10-24)20-17-31-40(37,38)26-13-5-22(2)6-14-26/h3-14,30-31H,15-20H2,1-2H3,(H2,29,32,34)
InChIKeyDFGWBQQCKJSPFJ-UHFFFAOYSA-N
XLogP3.34
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.19
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea (CID 44569422) is 1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea is Cc1ccc(S(=O)(=O)NCCN(CCNC(=O)Nc2ccc(Cl)cc2)CCNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea?
The InChIKey is DFGWBQQCKJSPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O5S2/c1-21-3-11-25(12-4-21)39(35,36)30-16-19-33(18-15-29-27(34)32-24-9-7-23(28)8-10-24)20-17-31-40(37,38)26-13-5-22(2)6-14-26/h3-14,30-31H,15-20H2,1-2H3,(H2,29,32,34).
What are the key properties of 1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea?
1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea has a molecular weight of 608.19 g/mol, XLogP of 3.34, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 44569422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).