(1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium

C20H28N3O3S+ — CID 163508815

IUPAC(1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium
SMILESCCN1CCC(S(=O)(=O)[NH2+]C(=O)Nc2c3c(cc4c2CCC4)CC=C3)CC1
InChIInChI=1S/C20H27N3O3S/c1-2-23-11-9-16(10-12-23)27(25,26)22-20(24)21-19-17-7-3-5-14(17)13-15-6-4-8-18(15)19/h3,7,13,16H,2,4-6,8-12H2,1H3,(H2,21,22,24)/p+1
InChIKeyDAXGELULYFFGSZ-UHFFFAOYSA-O
MW390.53 g/mol
LogP1.65
Rot. Bonds4

About (1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium

(1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium (PubChem CID 163508815) has the molecular formula C20H28N3O3S+ and a molecular weight of 390.53 g/mol. Its IUPAC name is (1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium.

Molecular Properties

Compound Name(1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium
PubChem CID163508815
Molecular FormulaC20H28N3O3S+
Molecular Weight390.53 g/mol
Exact Mass390.18
IUPAC Name(1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium
SMILESCCN1CCC(S(=O)(=O)[NH2+]C(=O)Nc2c3c(cc4c2CCC4)CC=C3)CC1
InChIInChI=1S/C20H27N3O3S/c1-2-23-11-9-16(10-12-23)27(25,26)22-20(24)21-19-17-7-3-5-14(17)13-15-6-4-8-18(15)19/h3,7,13,16H,2,4-6,8-12H2,1H3,(H2,21,22,24)/p+1
InChIKeyDAXGELULYFFGSZ-UHFFFAOYSA-O
XLogP1.65
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium?
The IUPAC name of (1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium (CID 163508815) is (1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium.
What is the SMILES notation for (1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium?
The canonical SMILES for (1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium is CCN1CCC(S(=O)(=O)[NH2+]C(=O)Nc2c3c(cc4c2CCC4)CC=C3)CC1.
What is the InChIKey of (1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium?
The InChIKey is DAXGELULYFFGSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N3O3S/c1-2-23-11-9-16(10-12-23)27(25,26)22-20(24)21-19-17-7-3-5-14(17)13-15-6-4-8-18(15)19/h3,7,13,16H,2,4-6,8-12H2,1H3,(H2,21,22,24)/p+1.
What are the key properties of (1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium?
(1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium has a molecular weight of 390.53 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,7-tetrahydro-s-indacen-4-ylcarbamoyl)azanium is sourced from PubChem (CID 163508815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).