2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid

C23H21Cl2N3O4S2 — CID 68586171

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2nccs2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H21Cl2N3O4S2/c1-23(2,3)20(21(29)30)28(34(31,32)18-12-15(24)11-16(25)13-18)17-4-5-19-14(10-17)6-8-27(19)22-26-7-9-33-22/h4-13,20H,1-3H3,(H,29,30)
InChIKeyBCDYPTGLPPEKQC-UHFFFAOYSA-N
MW538.48 g/mol
LogP6.09
Rot. Bonds6

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68586171) has the molecular formula C23H21Cl2N3O4S2 and a molecular weight of 538.48 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID68586171
Molecular FormulaC23H21Cl2N3O4S2
Molecular Weight538.48 g/mol
Exact Mass537.04
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2nccs2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H21Cl2N3O4S2/c1-23(2,3)20(21(29)30)28(34(31,32)18-12-15(24)11-16(25)13-18)17-4-5-19-14(10-17)6-8-27(19)22-26-7-9-33-22/h4-13,20H,1-3H3,(H,29,30)
InChIKeyBCDYPTGLPPEKQC-UHFFFAOYSA-N
XLogP6.09
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68586171) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2nccs2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is BCDYPTGLPPEKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4S2/c1-23(2,3)20(21(29)30)28(34(31,32)18-12-15(24)11-16(25)13-18)17-4-5-19-14(10-17)6-8-27(19)22-26-7-9-33-22/h4-13,20H,1-3H3,(H,29,30).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 538.48 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1,3-thiazol-2-yl)indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68586171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).