2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate

C24H27ClN2O7S2 — CID 142427716

IUPAC2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCCS(C)(=O)=O)cc3)n(C)c2c1
InChIInChI=1S/C24H27ClN2O7S2/c1-15-11-20(25)19-13-22(27(3)21(19)12-15)24(29)26-16(2)17-5-7-18(8-6-17)36(32,33)14-23(28)34-9-10-35(4,30)31/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,26,29)/t16-/m1/s1
InChIKeyBNHQPQOSMPLPDD-MRXNPFEDSA-N
MW555.07 g/mol
LogP2.99
Rot. Bonds9

About 2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate

2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate (PubChem CID 142427716) has the molecular formula C24H27ClN2O7S2 and a molecular weight of 555.07 g/mol. Its IUPAC name is 2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Name2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
PubChem CID142427716
Molecular FormulaC24H27ClN2O7S2
Molecular Weight555.07 g/mol
Exact Mass554.09
IUPAC Name2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCCS(C)(=O)=O)cc3)n(C)c2c1
InChIInChI=1S/C24H27ClN2O7S2/c1-15-11-20(25)19-13-22(27(3)21(19)12-15)24(29)26-16(2)17-5-7-18(8-6-17)36(32,33)14-23(28)34-9-10-35(4,30)31/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,26,29)/t16-/m1/s1
InChIKeyBNHQPQOSMPLPDD-MRXNPFEDSA-N
XLogP2.99
TPSA128.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.07
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The IUPAC name of 2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate (CID 142427716) is 2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate.
What is the SMILES notation for 2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The canonical SMILES for 2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate is Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCCS(C)(=O)=O)cc3)n(C)c2c1.
What is the InChIKey of 2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The InChIKey is BNHQPQOSMPLPDD-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27ClN2O7S2/c1-15-11-20(25)19-13-22(27(3)21(19)12-15)24(29)26-16(2)17-5-7-18(8-6-17)36(32,33)14-23(28)34-9-10-35(4,30)31/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,26,29)/t16-/m1/s1.
What are the key properties of 2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate has a molecular weight of 555.07 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).