3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide

C10H13BrClFN2O4S — CID 103077363

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
SMILESNc1c(F)c(S(=O)(=O)N(CCO)CCO)cc(Cl)c1Br
InChIInChI=1S/C10H13BrClFN2O4S/c11-8-6(12)5-7(9(13)10(8)14)20(18,19)15(1-3-16)2-4-17/h5,16-17H,1-4,14H2
InChIKeyCJDPABGAEPXJIP-UHFFFAOYSA-N
MW391.65 g/mol
LogP0.80
Rot. Bonds6

About 3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide

3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide (PubChem CID 103077363) has the molecular formula C10H13BrClFN2O4S and a molecular weight of 391.65 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
PubChem CID103077363
Molecular FormulaC10H13BrClFN2O4S
Molecular Weight391.65 g/mol
Exact Mass389.95
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
SMILESNc1c(F)c(S(=O)(=O)N(CCO)CCO)cc(Cl)c1Br
InChIInChI=1S/C10H13BrClFN2O4S/c11-8-6(12)5-7(9(13)10(8)14)20(18,19)15(1-3-16)2-4-17/h5,16-17H,1-4,14H2
InChIKeyCJDPABGAEPXJIP-UHFFFAOYSA-N
XLogP0.80
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.65
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4,5-dichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 50876906
3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103077609
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 103077166
3-amino-4-bromo-N-butan-2-yl-5-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 103077254
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 103077303
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 103077625
4-amino-2-chloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 61139448
3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 103077618
3-amino-4-bromo-5-chloro-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106165237
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
CID 103077167
5-amino-2,3-difluoro-N-(2-hydroxyethyl)-N-propylbenzenesulfonamide
CID 65020659
4-bromo-2,6-dichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 61217623

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide (CID 103077363) is 3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide is Nc1c(F)c(S(=O)(=O)N(CCO)CCO)cc(Cl)c1Br.
What is the InChIKey of 3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is CJDPABGAEPXJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClFN2O4S/c11-8-6(12)5-7(9(13)10(8)14)20(18,19)15(1-3-16)2-4-17/h5,16-17H,1-4,14H2.
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 391.65 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 103077363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).