N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide

C25H37N3O2S2 — CID 121465472

IUPACN-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)(=O)NC1CCCCCC1
InChIInChI=1S/C25H37N3O2S2/c1-18-14-15-21(16-23(18)32(29,30)28-22-12-8-3-4-9-13-22)24-19(2)27-25(31-24)26-17-20-10-6-5-7-11-20/h14-16,20,22,28H,3-13,17H2,1-2H3,(H,26,27)
InChIKeyVTCBVHDCLNORFM-UHFFFAOYSA-N
MW475.72 g/mol
LogP6.42
Rot. Bonds7

About N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide

N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide (PubChem CID 121465472) has the molecular formula C25H37N3O2S2 and a molecular weight of 475.72 g/mol. Its IUPAC name is N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide
PubChem CID121465472
Molecular FormulaC25H37N3O2S2
Molecular Weight475.72 g/mol
Exact Mass475.23
IUPAC NameN-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)(=O)NC1CCCCCC1
InChIInChI=1S/C25H37N3O2S2/c1-18-14-15-21(16-23(18)32(29,30)28-22-12-8-3-4-9-13-22)24-19(2)27-25(31-24)26-17-20-10-6-5-7-11-20/h14-16,20,22,28H,3-13,17H2,1-2H3,(H,26,27)
InChIKeyVTCBVHDCLNORFM-UHFFFAOYSA-N
XLogP6.42
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide?
The IUPAC name of N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide (CID 121465472) is N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide is Cc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)(=O)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide?
The InChIKey is VTCBVHDCLNORFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2S2/c1-18-14-15-21(16-23(18)32(29,30)28-22-12-8-3-4-9-13-22)24-19(2)27-25(31-24)26-17-20-10-6-5-7-11-20/h14-16,20,22,28H,3-13,17H2,1-2H3,(H,26,27).
What are the key properties of N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide?
N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide has a molecular weight of 475.72 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 121465472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).