N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide

C20H29N3O4S — CID 42102557

IUPACN,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
SMILESCCc1ccc2c(CN3CCN(S(=O)(=O)N(CC)CC)CC3)cc(=O)oc2c1
InChIInChI=1S/C20H29N3O4S/c1-4-16-7-8-18-17(14-20(24)27-19(18)13-16)15-21-9-11-23(12-10-21)28(25,26)22(5-2)6-3/h7-8,13-14H,4-6,9-12,15H2,1-3H3
InChIKeyCKJCATJQRXDKCO-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.06
Rot. Bonds7

About N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide

N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide (PubChem CID 42102557) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
PubChem CID42102557
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC NameN,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
SMILESCCc1ccc2c(CN3CCN(S(=O)(=O)N(CC)CC)CC3)cc(=O)oc2c1
InChIInChI=1S/C20H29N3O4S/c1-4-16-7-8-18-17(14-20(24)27-19(18)13-16)15-21-9-11-23(12-10-21)28(25,26)22(5-2)6-3/h7-8,13-14H,4-6,9-12,15H2,1-3H3
InChIKeyCKJCATJQRXDKCO-UHFFFAOYSA-N
XLogP2.06
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide?
The IUPAC name of N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide (CID 42102557) is N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide?
The canonical SMILES for N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide is CCc1ccc2c(CN3CCN(S(=O)(=O)N(CC)CC)CC3)cc(=O)oc2c1.
What is the InChIKey of N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide?
The InChIKey is CKJCATJQRXDKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-4-16-7-8-18-17(14-20(24)27-19(18)13-16)15-21-9-11-23(12-10-21)28(25,26)22(5-2)6-3/h7-8,13-14H,4-6,9-12,15H2,1-3H3.
What are the key properties of N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide?
N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide has a molecular weight of 407.54 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 42102557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).