(1-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate

C22H29N3O4S — CID 22964725

IUPAC(1-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)c2ccccn2)C2CC2)c(C)c1
InChIInChI=1S/C22H29N3O4S/c1-4-25(5-2)18-11-12-19(16(3)14-18)24-22(26)29-20(17-9-10-17)15-30(27,28)21-8-6-7-13-23-21/h6-8,11-14,17,20H,4-5,9-10,15H2,1-3H3,(H,24,26)
InChIKeyNDAAVJYDGZWLST-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.04
Rot. Bonds9

About (1-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate

(1-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22964725) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is (1-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name(1-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID22964725
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name(1-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)c2ccccn2)C2CC2)c(C)c1
InChIInChI=1S/C22H29N3O4S/c1-4-25(5-2)18-11-12-19(16(3)14-18)24-22(26)29-20(17-9-10-17)15-30(27,28)21-8-6-7-13-23-21/h6-8,11-14,17,20H,4-5,9-10,15H2,1-3H3,(H,24,26)
InChIKeyNDAAVJYDGZWLST-UHFFFAOYSA-N
XLogP4.04
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.04
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-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of (1-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22964725) is (1-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for (1-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for (1-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)c2ccccn2)C2CC2)c(C)c1.
What is the InChIKey of (1-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is NDAAVJYDGZWLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-4-25(5-2)18-11-12-19(16(3)14-18)24-22(26)29-20(17-9-10-17)15-30(27,28)21-8-6-7-13-23-21/h6-8,11-14,17,20H,4-5,9-10,15H2,1-3H3,(H,24,26).
What are the key properties of (1-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
(1-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 431.56 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropyl-2-pyridin-2-ylsulfonylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22964725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).