[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C28H28ClN3O5S — CID 2521855

IUPAC[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc21
InChIInChI=1S/C28H28ClN3O5S/c1-2-32-25-9-5-4-8-21(25)22-16-19(10-13-26(22)32)30-27(33)18-37-28(34)23-17-20(11-12-24(23)29)38(35,36)31-14-6-3-7-15-31/h4-5,8-13,16-17H,2-3,6-7,14-15,18H2,1H3,(H,30,33)
InChIKeyRNLUALNVDAMJIX-UHFFFAOYSA-N
MW554.07 g/mol
LogP5.44
Rot. Bonds7

About [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2521855) has the molecular formula C28H28ClN3O5S and a molecular weight of 554.07 g/mol. Its IUPAC name is [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2521855
Molecular FormulaC28H28ClN3O5S
Molecular Weight554.07 g/mol
Exact Mass553.14
IUPAC Name[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc21
InChIInChI=1S/C28H28ClN3O5S/c1-2-32-25-9-5-4-8-21(25)22-16-19(10-13-26(22)32)30-27(33)18-37-28(34)23-17-20(11-12-24(23)29)38(35,36)31-14-6-3-7-15-31/h4-5,8-13,16-17H,2-3,6-7,14-15,18H2,1H3,(H,30,33)
InChIKeyRNLUALNVDAMJIX-UHFFFAOYSA-N
XLogP5.44
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 2521855) is [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc21.
What is the InChIKey of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is RNLUALNVDAMJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5S/c1-2-32-25-9-5-4-8-21(25)22-16-19(10-13-26(22)32)30-27(33)18-37-28(34)23-17-20(11-12-24(23)29)38(35,36)31-14-6-3-7-15-31/h4-5,8-13,16-17H,2-3,6-7,14-15,18H2,1H3,(H,30,33).
What are the key properties of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 554.07 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2521855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).