5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide

C23H30BrN3O4S — CID 10007019

IUPAC5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(C(=O)N2CCCN(CC(C)C)CC2)c1
InChIInChI=1S/C23H30BrN3O4S/c1-17(2)16-26-10-5-11-27(13-12-26)23(28)18-6-4-7-20(14-18)25-32(29,30)22-15-19(24)8-9-21(22)31-3/h4,6-9,14-15,17,25H,5,10-13,16H2,1-3H3
InChIKeyPLQKSHJVPGKXGF-UHFFFAOYSA-N
MW524.48 g/mol
LogP4.06
Rot. Bonds7

About 5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide

5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 10007019) has the molecular formula C23H30BrN3O4S and a molecular weight of 524.48 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID10007019
Molecular FormulaC23H30BrN3O4S
Molecular Weight524.48 g/mol
Exact Mass523.11
IUPAC Name5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(C(=O)N2CCCN(CC(C)C)CC2)c1
InChIInChI=1S/C23H30BrN3O4S/c1-17(2)16-26-10-5-11-27(13-12-26)23(28)18-6-4-7-20(14-18)25-32(29,30)22-15-19(24)8-9-21(22)31-3/h4,6-9,14-15,17,25H,5,10-13,16H2,1-3H3
InChIKeyPLQKSHJVPGKXGF-UHFFFAOYSA-N
XLogP4.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide (CID 10007019) is 5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(C(=O)N2CCCN(CC(C)C)CC2)c1.
What is the InChIKey of 5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is PLQKSHJVPGKXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O4S/c1-17(2)16-26-10-5-11-27(13-12-26)23(28)18-6-4-7-20(14-18)25-32(29,30)22-15-19(24)8-9-21(22)31-3/h4,6-9,14-15,17,25H,5,10-13,16H2,1-3H3.
What are the key properties of 5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide?
5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 524.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 10007019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).