1-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate

C20H26ClN3O4S — CID 22955865

IUPAC1-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(C)CS(=O)(=O)c2ccc(Cl)cn2)c(C)c1
InChIInChI=1S/C20H26ClN3O4S/c1-5-24(6-2)17-8-9-18(14(3)11-17)23-20(25)28-15(4)13-29(26,27)19-10-7-16(21)12-22-19/h7-12,15H,5-6,13H2,1-4H3,(H,23,25)
InChIKeyHZACUEVWFPAYNJ-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.30
Rot. Bonds8

About 1-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate

1-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22955865) has the molecular formula C20H26ClN3O4S and a molecular weight of 439.97 g/mol. Its IUPAC name is 1-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name1-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID22955865
Molecular FormulaC20H26ClN3O4S
Molecular Weight439.97 g/mol
Exact Mass439.13
IUPAC Name1-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(C)CS(=O)(=O)c2ccc(Cl)cn2)c(C)c1
InChIInChI=1S/C20H26ClN3O4S/c1-5-24(6-2)17-8-9-18(14(3)11-17)23-20(25)28-15(4)13-29(26,27)19-10-7-16(21)12-22-19/h7-12,15H,5-6,13H2,1-4H3,(H,23,25)
InChIKeyHZACUEVWFPAYNJ-UHFFFAOYSA-N
XLogP4.30
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.30
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-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of 1-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22955865) is 1-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for 1-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for 1-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OC(C)CS(=O)(=O)c2ccc(Cl)cn2)c(C)c1.
What is the InChIKey of 1-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is HZACUEVWFPAYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4S/c1-5-24(6-2)17-8-9-18(14(3)11-17)23-20(25)28-15(4)13-29(26,27)19-10-7-16(21)12-22-19/h7-12,15H,5-6,13H2,1-4H3,(H,23,25).
What are the key properties of 1-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate?
1-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 439.97 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-pyridinyl)sulfonyl]propan-2-yl N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22955865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).