N-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide

C18H16BrN3O2S — CID 174610191

IUPACN-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(Br)cc1)c1ccc(Nc2cccnc2)cc1
InChIInChI=1S/C18H16BrN3O2S/c19-15-5-3-14(4-6-15)12-21-25(23,24)18-9-7-16(8-10-18)22-17-2-1-11-20-13-17/h1-11,13,21-22H,12H2
InChIKeyXAXBYSYERUNYBQ-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.07
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide

N-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide (PubChem CID 174610191) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide
PubChem CID174610191
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC NameN-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(Br)cc1)c1ccc(Nc2cccnc2)cc1
InChIInChI=1S/C18H16BrN3O2S/c19-15-5-3-14(4-6-15)12-21-25(23,24)18-9-7-16(8-10-18)22-17-2-1-11-20-13-17/h1-11,13,21-22H,12H2
InChIKeyXAXBYSYERUNYBQ-UHFFFAOYSA-N
XLogP4.07
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 3288066
4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 23112086
N-[[4-(pyridin-3-ylamino)phenyl]methyl]hydroxylamine
CID 166062269
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
4-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232098
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479
4-[[[4-(4-hydroxyphenyl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70661029
4-(2-chloroethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 28719352
4-[(4-bromophenyl)methylsulfamoyl]benzoic acid
CID 60725668
4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
CID 3348054
N-[(4-bromophenyl)methyl]-6-(ethylamino)pyridine-3-sulfonamide
CID 62150157
1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea
CID 39666103

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide (CID 174610191) is N-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide is O=S(=O)(NCc1ccc(Br)cc1)c1ccc(Nc2cccnc2)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide?
The InChIKey is XAXBYSYERUNYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c19-15-5-3-14(4-6-15)12-21-25(23,24)18-9-7-16(8-10-18)22-17-2-1-11-20-13-17/h1-11,13,21-22H,12H2.
What are the key properties of N-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide?
N-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide has a molecular weight of 418.32 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide is sourced from PubChem (CID 174610191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).