N-(4-amino-4-methylpentan-2-yl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-1,3-benzodioxole-5-sulfonamide

C27H29ClF2N2O4S — CID 70329409

About N-(4-amino-4-methylpentan-2-yl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-1,3-benzodioxole-5-sulfonamide

N-(4-amino-4-methylpentan-2-yl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-1,3-benzodioxole-5-sulfonamide (PubChem CID 70329409) has the molecular formula C27H29ClF2N2O4S and a molecular weight of 551.06 g/mol. Its IUPAC name is N-(4-amino-4-methylpentan-2-yl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(4-amino-4-methylpentan-2-yl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-1,3-benzodioxole-5-sulfonamide
• PubChem CID: 70329409
• Molecular Formula: C27H29ClF2N2O4S
• Molecular Weight: 551.06 g/mol
• Exact Mass: 550.15
• IUPAC Name: N-(4-amino-4-methylpentan-2-yl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-1,3-benzodioxole-5-sulfonamide
• SMILES: CC1Oc2ccc(S(=O)(=O)N(c3ccc(Cl)cc3Cc3c(F)cccc3F)C(C)CC(C)(C)N)cc2O1
• InChI: InChI=1S/C27H29ClF2N2O4S/c1-16(15-27(3,4)31)32(37(33,34)20-9-11-25-26(14-20)36-17(2)35-25)24-10-8-19(28)12-18(24)13-21-22(29)6-5-7-23(21)30/h5-12,14,16-17H,13,15,31H2,1-4H3
• InChIKey: WRNPTBBCRVCGAE-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.06
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-methylpentan-2-yl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-1,3-benzodioxole-5-sulfonamide?

The IUPAC name of N-(4-amino-4-methylpentan-2-yl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-1,3-benzodioxole-5-sulfonamide (CID 70329409) is N-(4-amino-4-methylpentan-2-yl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-1,3-benzodioxole-5-sulfonamide.

What is the SMILES notation for N-(4-amino-4-methylpentan-2-yl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-1,3-benzodioxole-5-sulfonamide?

The canonical SMILES for N-(4-amino-4-methylpentan-2-yl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-1,3-benzodioxole-5-sulfonamide is CC1Oc2ccc(S(=O)(=O)N(c3ccc(Cl)cc3Cc3c(F)cccc3F)C(C)CC(C)(C)N)cc2O1.

What is the InChIKey of N-(4-amino-4-methylpentan-2-yl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-1,3-benzodioxole-5-sulfonamide?

The InChIKey is WRNPTBBCRVCGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N2O4S/c1-16(15-27(3,4)31)32(37(33,34)20-9-11-25-26(14-20)36-17(2)35-25)24-10-8-19(28)12-18(24)13-21-22(29)6-5-7-23(21)30/h5-12,14,16-17H,13,15,31H2,1-4H3.

What are the key properties of N-(4-amino-4-methylpentan-2-yl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-1,3-benzodioxole-5-sulfonamide?

N-(4-amino-4-methylpentan-2-yl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-1,3-benzodioxole-5-sulfonamide has a molecular weight of 551.06 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-4-methylpentan-2-yl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-2-methyl-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 70329409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).