4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine

C18H17ClN2O4S3 — CID 40870153

IUPAC4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine
SMILESC[C@@H](Nc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H17ClN2O4S3/c1-12(13-6-4-3-5-7-13)20-16-17(21-18(26-16)27(2,22)23)28(24,25)15-10-8-14(19)9-11-15/h3-12,20H,1-2H3/t12-/m1/s1
InChIKeyDVFHHAYRTIQGDG-GFCCVEGCSA-N
MW457.00 g/mol
LogP4.21
Rot. Bonds6

About 4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine

4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine (PubChem CID 40870153) has the molecular formula C18H17ClN2O4S3 and a molecular weight of 457.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine
PubChem CID40870153
Molecular FormulaC18H17ClN2O4S3
Molecular Weight457.00 g/mol
Exact Mass456.00
IUPAC Name4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine
SMILESC[C@@H](Nc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H17ClN2O4S3/c1-12(13-6-4-3-5-7-13)20-16-17(21-18(26-16)27(2,22)23)28(24,25)15-10-8-14(19)9-11-15/h3-12,20H,1-2H3/t12-/m1/s1
InChIKeyDVFHHAYRTIQGDG-GFCCVEGCSA-N
XLogP4.21
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine (CID 40870153) is 4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine is C[C@@H](Nc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine?
The InChIKey is DVFHHAYRTIQGDG-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17ClN2O4S3/c1-12(13-6-4-3-5-7-13)20-16-17(21-18(26-16)27(2,22)23)28(24,25)15-10-8-14(19)9-11-15/h3-12,20H,1-2H3/t12-/m1/s1.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine?
4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine has a molecular weight of 457.00 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[(1R)-1-phenylethyl]-1,3-thiazol-5-amine is sourced from PubChem (CID 40870153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).