4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide

C27H28ClN5O3S — CID 59465847

IUPAC4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESC[C@@H]1CC(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CCN1C(=O)CCn1ccc2cccc(Cl)c21
InChIInChI=1S/C27H28ClN5O3S/c1-19-17-22(20-5-7-23(8-6-20)37(35,36)31-25-9-13-29-18-30-25)11-16-33(19)26(34)12-15-32-14-10-21-3-2-4-24(28)27(21)32/h2-10,13-14,18-19,22H,11-12,15-17H2,1H3,(H,29,30,31)/t19-,22?/m1/s1
InChIKeyFYKFAUKKXJXWGP-LCQOSCCDSA-N
MW538.07 g/mol
LogP5.07
Rot. Bonds7

About 4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide

4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 59465847) has the molecular formula C27H28ClN5O3S and a molecular weight of 538.07 g/mol. Its IUPAC name is 4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID59465847
Molecular FormulaC27H28ClN5O3S
Molecular Weight538.07 g/mol
Exact Mass537.16
IUPAC Name4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESC[C@@H]1CC(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CCN1C(=O)CCn1ccc2cccc(Cl)c21
InChIInChI=1S/C27H28ClN5O3S/c1-19-17-22(20-5-7-23(8-6-20)37(35,36)31-25-9-13-29-18-30-25)11-16-33(19)26(34)12-15-32-14-10-21-3-2-4-24(28)27(21)32/h2-10,13-14,18-19,22H,11-12,15-17H2,1H3,(H,29,30,31)/t19-,22?/m1/s1
InChIKeyFYKFAUKKXJXWGP-LCQOSCCDSA-N
XLogP5.07
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 59465847) is 4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide is C[C@@H]1CC(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CCN1C(=O)CCn1ccc2cccc(Cl)c21.
What is the InChIKey of 4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is FYKFAUKKXJXWGP-LCQOSCCDSA-N. The full InChI is InChI=1S/C27H28ClN5O3S/c1-19-17-22(20-5-7-23(8-6-20)37(35,36)31-25-9-13-29-18-30-25)11-16-33(19)26(34)12-15-32-14-10-21-3-2-4-24(28)27(21)32/h2-10,13-14,18-19,22H,11-12,15-17H2,1H3,(H,29,30,31)/t19-,22?/m1/s1.
What are the key properties of 4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 538.07 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 59465847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).