1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate

C20H27N3O4S — CID 22964726

IUPAC1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(C)CS(=O)(=O)c2ccccn2)c(C)c1
InChIInChI=1S/C20H27N3O4S/c1-5-23(6-2)17-10-11-18(15(3)13-17)22-20(24)27-16(4)14-28(25,26)19-9-7-8-12-21-19/h7-13,16H,5-6,14H2,1-4H3,(H,22,24)
InChIKeyFUHIMEDZSSXMED-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.65
Rot. Bonds8

About 1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate

1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22964726) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID22964726
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(C)CS(=O)(=O)c2ccccn2)c(C)c1
InChIInChI=1S/C20H27N3O4S/c1-5-23(6-2)17-10-11-18(15(3)13-17)22-20(24)27-16(4)14-28(25,26)19-9-7-8-12-21-19/h7-13,16H,5-6,14H2,1-4H3,(H,22,24)
InChIKeyFUHIMEDZSSXMED-UHFFFAOYSA-N
XLogP3.65
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.65
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 1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of 1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22964726) is 1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for 1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for 1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OC(C)CS(=O)(=O)c2ccccn2)c(C)c1.
What is the InChIKey of 1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is FUHIMEDZSSXMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-5-23(6-2)17-10-11-18(15(3)13-17)22-20(24)27-16(4)14-28(25,26)19-9-7-8-12-21-19/h7-13,16H,5-6,14H2,1-4H3,(H,22,24).
What are the key properties of 1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate?
1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 405.52 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-ylsulfonylpropan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22964726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).