4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide

C13H20BrNO5S — CID 50876357

IUPAC4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide
SMILESCCCOc1cc(S(=O)(=O)N(CCO)CCO)ccc1Br
InChIInChI=1S/C13H20BrNO5S/c1-2-9-20-13-10-11(3-4-12(13)14)21(18,19)15(5-7-16)6-8-17/h3-4,10,16-17H,2,5-9H2,1H3
InChIKeyPBHUFLJUJYJCPG-UHFFFAOYSA-N
MW382.28 g/mol
LogP1.21
Rot. Bonds9

About 4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide

4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide (PubChem CID 50876357) has the molecular formula C13H20BrNO5S and a molecular weight of 382.28 g/mol. Its IUPAC name is 4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide
PubChem CID50876357
Molecular FormulaC13H20BrNO5S
Molecular Weight382.28 g/mol
Exact Mass381.02
IUPAC Name4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide
SMILESCCCOc1cc(S(=O)(=O)N(CCO)CCO)ccc1Br
InChIInChI=1S/C13H20BrNO5S/c1-2-9-20-13-10-11(3-4-12(13)14)21(18,19)15(5-7-16)6-8-17/h3-4,10,16-17H,2,5-9H2,1H3
InChIKeyPBHUFLJUJYJCPG-UHFFFAOYSA-N
XLogP1.21
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-3-propoxybenzenesulfonyl chloride
CID 50876046
3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 61217996
3-bromo-N-butyl-4-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 106546170
4-bromo-N-butyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 103833721
4-bromo-3-fluoro-N-hexyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 103834154
4-bromo-N,N-diethyl-3-methoxybenzenesulfonamide
CID 850059
4-ethoxy-N-(2-hydroxyethyl)-3-methyl-N-propylbenzenesulfonamide
CID 61425664
4-bromo-N,N-dibutyl-3-methylbenzenesulfonamide
CID 60707695
4-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 113317285
2-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 43216890
4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid
CID 16645073
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide?
The IUPAC name of 4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide (CID 50876357) is 4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide.
What is the SMILES notation for 4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide?
The canonical SMILES for 4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide is CCCOc1cc(S(=O)(=O)N(CCO)CCO)ccc1Br.
What is the InChIKey of 4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide?
The InChIKey is PBHUFLJUJYJCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO5S/c1-2-9-20-13-10-11(3-4-12(13)14)21(18,19)15(5-7-16)6-8-17/h3-4,10,16-17H,2,5-9H2,1H3.
What are the key properties of 4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide?
4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide has a molecular weight of 382.28 g/mol, XLogP of 1.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide is sourced from PubChem (CID 50876357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).