4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine

C23H22ClN5O2S — CID 118033816

IUPAC4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(N[C@@H]3CCCNC3)ncc2Cl)c2ccccc21
InChIInChI=1S/C23H22ClN5O2S/c24-20-14-26-23(27-16-7-6-12-25-13-16)28-22(20)19-15-29(21-11-5-4-10-18(19)21)32(30,31)17-8-2-1-3-9-17/h1-5,8-11,14-16,25H,6-7,12-13H2,(H,26,27,28)/t16-/m1/s1
InChIKeyYNDNKBDMUZSQIV-MRXNPFEDSA-N
MW467.98 g/mol
LogP4.15
Rot. Bonds5

About 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine

4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 118033816) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID118033816
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(N[C@@H]3CCCNC3)ncc2Cl)c2ccccc21
InChIInChI=1S/C23H22ClN5O2S/c24-20-14-26-23(27-16-7-6-12-25-13-16)28-22(20)19-15-29(21-11-5-4-10-18(19)21)32(30,31)17-8-2-1-3-9-17/h1-5,8-11,14-16,25H,6-7,12-13H2,(H,26,27,28)/t16-/m1/s1
InChIKeyYNDNKBDMUZSQIV-MRXNPFEDSA-N
XLogP4.15
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine (CID 118033816) is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine is O=S(=O)(c1ccccc1)n1cc(-c2nc(N[C@@H]3CCCNC3)ncc2Cl)c2ccccc21.
What is the InChIKey of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is YNDNKBDMUZSQIV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c24-20-14-26-23(27-16-7-6-12-25-13-16)28-22(20)19-15-29(21-11-5-4-10-18(19)21)32(30,31)17-8-2-1-3-9-17/h1-5,8-11,14-16,25H,6-7,12-13H2,(H,26,27,28)/t16-/m1/s1.
What are the key properties of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 467.98 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118033816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).