2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate

C23H32ClN3O4S — CID 18342049

IUPAC2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate
SMILESCCc1cc(N(CC)CC)c(C)c(CC)c1NC(=O)OCCS(=O)(=O)c1ccc(Cl)cn1
InChIInChI=1S/C23H32ClN3O4S/c1-6-17-14-20(27(8-3)9-4)16(5)19(7-2)22(17)26-23(28)31-12-13-32(29,30)21-11-10-18(24)15-25-21/h10-11,14-15H,6-9,12-13H2,1-5H3,(H,26,28)
InChIKeyNWFKMVZCVOKQLW-UHFFFAOYSA-N
MW482.05 g/mol
LogP5.04
Rot. Bonds10

About 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate

2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate (PubChem CID 18342049) has the molecular formula C23H32ClN3O4S and a molecular weight of 482.05 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate
PubChem CID18342049
Molecular FormulaC23H32ClN3O4S
Molecular Weight482.05 g/mol
Exact Mass481.18
IUPAC Name2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate
SMILESCCc1cc(N(CC)CC)c(C)c(CC)c1NC(=O)OCCS(=O)(=O)c1ccc(Cl)cn1
InChIInChI=1S/C23H32ClN3O4S/c1-6-17-14-20(27(8-3)9-4)16(5)19(7-2)22(17)26-23(28)31-12-13-32(29,30)21-11-10-18(24)15-25-21/h10-11,14-15H,6-9,12-13H2,1-5H3,(H,26,28)
InChIKeyNWFKMVZCVOKQLW-UHFFFAOYSA-N
XLogP5.04
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate (CID 18342049) is 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate is CCc1cc(N(CC)CC)c(C)c(CC)c1NC(=O)OCCS(=O)(=O)c1ccc(Cl)cn1.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate?
The InChIKey is NWFKMVZCVOKQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O4S/c1-6-17-14-20(27(8-3)9-4)16(5)19(7-2)22(17)26-23(28)31-12-13-32(29,30)21-11-10-18(24)15-25-21/h10-11,14-15H,6-9,12-13H2,1-5H3,(H,26,28).
What are the key properties of 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate?
2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate has a molecular weight of 482.05 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate is sourced from PubChem (CID 18342049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).