N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide

C26H30F3N3O4S — CID 163753147

IUPACN-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide
SMILESCC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4c3N=CCCC4)cc2F)CC1
InChIInChI=1S/C26H30F3N3O4S/c1-25(28,29)10-11-26(34)12-15-32(16-13-26)24(33)20-9-8-19(17-21(20)27)31-37(35,36)22-7-4-6-18-5-2-3-14-30-23(18)22/h4,6-9,14,17,31,34H,2-3,5,10-13,15-16H2,1H3
InChIKeyLRUAYYLKPRJQIA-UHFFFAOYSA-N
MW537.60 g/mol
LogP5.07
Rot. Bonds7

About N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide

N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide (PubChem CID 163753147) has the molecular formula C26H30F3N3O4S and a molecular weight of 537.60 g/mol. Its IUPAC name is N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide
PubChem CID163753147
Molecular FormulaC26H30F3N3O4S
Molecular Weight537.60 g/mol
Exact Mass537.19
IUPAC NameN-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide
SMILESCC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4c3N=CCCC4)cc2F)CC1
InChIInChI=1S/C26H30F3N3O4S/c1-25(28,29)10-11-26(34)12-15-32(16-13-26)24(33)20-9-8-19(17-21(20)27)31-37(35,36)22-7-4-6-18-5-2-3-14-30-23(18)22/h4,6-9,14,17,31,34H,2-3,5,10-13,15-16H2,1H3
InChIKeyLRUAYYLKPRJQIA-UHFFFAOYSA-N
XLogP5.07
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide?
The IUPAC name of N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide (CID 163753147) is N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide.
What is the SMILES notation for N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide?
The canonical SMILES for N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide is CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4c3N=CCCC4)cc2F)CC1.
What is the InChIKey of N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide?
The InChIKey is LRUAYYLKPRJQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O4S/c1-25(28,29)10-11-26(34)12-15-32(16-13-26)24(33)20-9-8-19(17-21(20)27)31-37(35,36)22-7-4-6-18-5-2-3-14-30-23(18)22/h4,6-9,14,17,31,34H,2-3,5,10-13,15-16H2,1H3.
What are the key properties of N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide?
N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide has a molecular weight of 537.60 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide is sourced from PubChem (CID 163753147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).