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

C22H30ClN3O4S — CID 20591803

IUPAC2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-ethyl-3,6-dimethylphenyl]carbamate
SMILESCCc1c(C)c(N(CC)CC)cc(C)c1NC(=O)OCCS(=O)(=O)c1ccc(Cl)cn1
InChIInChI=1S/C22H30ClN3O4S/c1-6-18-16(5)19(26(7-2)8-3)13-15(4)21(18)25-22(27)30-11-12-31(28,29)20-10-9-17(23)14-24-20/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,27)
InChIKeyHBNUXHREZROWOI-UHFFFAOYSA-N
MW468.02 g/mol
LogP4.78
Rot. Bonds9

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

2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-ethyl-3,6-dimethylphenyl]carbamate (PubChem CID 20591803) has the molecular formula C22H30ClN3O4S and a molecular weight of 468.02 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-ethyl-3,6-dimethylphenyl]carbamate.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-ethyl-3,6-dimethylphenyl]carbamate
PubChem CID20591803
Molecular FormulaC22H30ClN3O4S
Molecular Weight468.02 g/mol
Exact Mass467.16
IUPAC Name2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-ethyl-3,6-dimethylphenyl]carbamate
SMILESCCc1c(C)c(N(CC)CC)cc(C)c1NC(=O)OCCS(=O)(=O)c1ccc(Cl)cn1
InChIInChI=1S/C22H30ClN3O4S/c1-6-18-16(5)19(26(7-2)8-3)13-15(4)21(18)25-22(27)30-11-12-31(28,29)20-10-9-17(23)14-24-20/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,27)
InChIKeyHBNUXHREZROWOI-UHFFFAOYSA-N
XLogP4.78
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.02
LogP ≤ 54.78
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-ethyl-3,6-dimethylphenyl]carbamate?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-ethyl-3,6-dimethylphenyl]carbamate (CID 20591803) is 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-ethyl-3,6-dimethylphenyl]carbamate.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-ethyl-3,6-dimethylphenyl]carbamate?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-ethyl-3,6-dimethylphenyl]carbamate is CCc1c(C)c(N(CC)CC)cc(C)c1NC(=O)OCCS(=O)(=O)c1ccc(Cl)cn1.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-ethyl-3,6-dimethylphenyl]carbamate?
The InChIKey is HBNUXHREZROWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4S/c1-6-18-16(5)19(26(7-2)8-3)13-15(4)21(18)25-22(27)30-11-12-31(28,29)20-10-9-17(23)14-24-20/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,27).
What are the key properties of 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-ethyl-3,6-dimethylphenyl]carbamate?
2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-ethyl-3,6-dimethylphenyl]carbamate has a molecular weight of 468.02 g/mol, XLogP of 4.78, 9 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-ethyl-3,6-dimethylphenyl]carbamate is sourced from PubChem (CID 20591803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).