N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide

C14H18N2O4S3 — CID 166003583

IUPACN-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide
SMILESCC(C)c1nc(-c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)cs1
InChIInChI=1S/C14H18N2O4S3/c1-10(2)14-15-13(9-21-14)11-6-5-7-12(8-11)16(22(3,17)18)23(4,19)20/h5-10H,1-4H3
InChIKeyKCPNEJBCQHAUHJ-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.66
Rot. Bonds5

About N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide

N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide (PubChem CID 166003583) has the molecular formula C14H18N2O4S3 and a molecular weight of 374.51 g/mol. Its IUPAC name is N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide
PubChem CID166003583
Molecular FormulaC14H18N2O4S3
Molecular Weight374.51 g/mol
Exact Mass374.04
IUPAC NameN-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide
SMILESCC(C)c1nc(-c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)cs1
InChIInChI=1S/C14H18N2O4S3/c1-10(2)14-15-13(9-21-14)11-6-5-7-12(8-11)16(22(3,17)18)23(4,19)20/h5-10H,1-4H3
InChIKeyKCPNEJBCQHAUHJ-UHFFFAOYSA-N
XLogP2.66
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide?
The IUPAC name of N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide (CID 166003583) is N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide is CC(C)c1nc(-c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)cs1.
What is the InChIKey of N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide?
The InChIKey is KCPNEJBCQHAUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S3/c1-10(2)14-15-13(9-21-14)11-6-5-7-12(8-11)16(22(3,17)18)23(4,19)20/h5-10H,1-4H3.
What are the key properties of N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide?
N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide has a molecular weight of 374.51 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 166003583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).