N-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide

C13H14BrNO4S2 — CID 102704070

IUPACN-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide
SMILESCOc1cc(CO)ccc1S(=O)(=O)NCc1cc(Br)cs1
InChIInChI=1S/C13H14BrNO4S2/c1-19-12-4-9(7-16)2-3-13(12)21(17,18)15-6-11-5-10(14)8-20-11/h2-5,8,15-16H,6-7H2,1H3
InChIKeyZZGHZZSCMHETTO-UHFFFAOYSA-N
MW392.30 g/mol
LogP2.49
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide

N-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide (PubChem CID 102704070) has the molecular formula C13H14BrNO4S2 and a molecular weight of 392.30 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide
PubChem CID102704070
Molecular FormulaC13H14BrNO4S2
Molecular Weight392.30 g/mol
Exact Mass390.95
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide
SMILESCOc1cc(CO)ccc1S(=O)(=O)NCc1cc(Br)cs1
InChIInChI=1S/C13H14BrNO4S2/c1-19-12-4-9(7-16)2-3-13(12)21(17,18)15-6-11-5-10(14)8-20-11/h2-5,8,15-16H,6-7H2,1H3
InChIKeyZZGHZZSCMHETTO-UHFFFAOYSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(hydroxymethyl)-2-methoxy-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106377906
2,4-dibromo-N-[(4-bromothiophen-2-yl)methyl]benzenesulfonamide
CID 47319560
4-(hydroxymethyl)-2-methoxy-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 102704119
N-cyclopropyl-4-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 102703982
N-(2-cyclopropylpropyl)-4-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 102704121
4-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 102704632
4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106998289
2-methoxy-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 102704468
2,4-dimethoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 19682467
5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide
CID 105122394
3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid
CID 102694888
3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 102694688

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide (CID 102704070) is N-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide is COc1cc(CO)ccc1S(=O)(=O)NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The InChIKey is ZZGHZZSCMHETTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4S2/c1-19-12-4-9(7-16)2-3-13(12)21(17,18)15-6-11-5-10(14)8-20-11/h2-5,8,15-16H,6-7H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide?
N-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide has a molecular weight of 392.30 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 102704070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).