4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide

C14H21BrN2O3S — CID 65123279

IUPAC4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC2(O)CCCCCC2)cc1Br
InChIInChI=1S/C14H21BrN2O3S/c15-12-9-11(5-6-13(12)16)21(19,20)17-10-14(18)7-3-1-2-4-8-14/h5-6,9,17-18H,1-4,7-8,10,16H2
InChIKeyMAAVUUBHNSDGTM-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.39
Rot. Bonds4

About 4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide

4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide (PubChem CID 65123279) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
PubChem CID65123279
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC2(O)CCCCCC2)cc1Br
InChIInChI=1S/C14H21BrN2O3S/c15-12-9-11(5-6-13(12)16)21(19,20)17-10-14(18)7-3-1-2-4-8-14/h5-6,9,17-18H,1-4,7-8,10,16H2
InChIKeyMAAVUUBHNSDGTM-UHFFFAOYSA-N
XLogP2.39
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65103398
3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65122167
3,4-dichloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 65117612
5-amino-4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 116530422
6-amino-N-[(1-hydroxycyclohexyl)methyl]pyridine-3-sulfonamide
CID 65102882
4-(bromomethyl)-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65481634
4-chloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 6737413
3-amino-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 113498452
5-amino-4-bromo-N-[(1-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide
CID 114626267
4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099374
3-amino-N-[(1-hydroxycyclohexyl)methyl]-5-methylbenzenesulfonamide
CID 65102883
2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65122783

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide (CID 65123279) is 4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide is Nc1ccc(S(=O)(=O)NCC2(O)CCCCCC2)cc1Br.
What is the InChIKey of 4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide?
The InChIKey is MAAVUUBHNSDGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c15-12-9-11(5-6-13(12)16)21(19,20)17-10-14(18)7-3-1-2-4-8-14/h5-6,9,17-18H,1-4,7-8,10,16H2.
What are the key properties of 4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide?
4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide has a molecular weight of 377.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide is sourced from PubChem (CID 65123279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).