2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)phenyl]carbamate

C18H22ClN3O4S — CID 18339421

IUPAC2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)phenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C18H22ClN3O4S/c1-3-22(4-2)16-8-6-15(7-9-16)21-18(23)26-11-12-27(24,25)17-10-5-14(19)13-20-17/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,23)
InChIKeyVEPUCLGHDKAPLP-UHFFFAOYSA-N
MW411.91 g/mol
LogP3.60
Rot. Bonds8

About 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)phenyl]carbamate

2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)phenyl]carbamate (PubChem CID 18339421) has the molecular formula C18H22ClN3O4S and a molecular weight of 411.91 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)phenyl]carbamate.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)phenyl]carbamate
PubChem CID18339421
Molecular FormulaC18H22ClN3O4S
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC Name2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)phenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C18H22ClN3O4S/c1-3-22(4-2)16-8-6-15(7-9-16)21-18(23)26-11-12-27(24,25)17-10-5-14(19)13-20-17/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,23)
InChIKeyVEPUCLGHDKAPLP-UHFFFAOYSA-N
XLogP3.60
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)phenyl]carbamate?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)phenyl]carbamate (CID 18339421) is 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)phenyl]carbamate.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)phenyl]carbamate?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)phenyl]carbamate is CCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)c2ccc(Cl)cn2)cc1.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)phenyl]carbamate?
The InChIKey is VEPUCLGHDKAPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S/c1-3-22(4-2)16-8-6-15(7-9-16)21-18(23)26-11-12-27(24,25)17-10-5-14(19)13-20-17/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,23).
What are the key properties of 2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)phenyl]carbamate?
2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)phenyl]carbamate has a molecular weight of 411.91 g/mol, XLogP of 3.60, 8 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)phenyl]carbamate is sourced from PubChem (CID 18339421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).