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

C15H23BrN2O2S — CID 115328868

IUPAC3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide
SMILESCCC1CCC(CNS(=O)(=O)c2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C15H23BrN2O2S/c1-2-11-3-5-12(6-4-11)10-18-21(19,20)13-7-8-14(16)15(17)9-13/h7-9,11-12,18H,2-6,10,17H2,1H3
InChIKeyDZZMENDMOOPCDJ-UHFFFAOYSA-N
MW375.33 g/mol
LogP3.53
Rot. Bonds5

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

3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide (PubChem CID 115328868) has the molecular formula C15H23BrN2O2S and a molecular weight of 375.33 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide
PubChem CID115328868
Molecular FormulaC15H23BrN2O2S
Molecular Weight375.33 g/mol
Exact Mass374.07
IUPAC Name3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide
SMILESCCC1CCC(CNS(=O)(=O)c2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C15H23BrN2O2S/c1-2-11-3-5-12(6-4-11)10-18-21(19,20)13-7-8-14(16)15(17)9-13/h7-9,11-12,18H,2-6,10,17H2,1H3
InChIKeyDZZMENDMOOPCDJ-UHFFFAOYSA-N
XLogP3.53
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 115329563
3-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide
CID 63422973
3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 115329018
3-amino-N-(cyclopentylmethyl)-4-ethylbenzenesulfonamide
CID 43370862
2-amino-5-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide
CID 63402228
3-amino-4-bromo-N-(2-cyclopentylethyl)benzenesulfonamide
CID 115328855
3-bromo-N-(cyclopropylmethyl)-4-fluorobenzenesulfonamide
CID 163393416
4-amino-N-(cyclopropylmethyl)-3-methoxybenzenesulfonamide
CID 81438601
3-bromo-4-chloro-N-[(4-methylcyclohexyl)methyl]benzenesulfonamide
CID 106612261
3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide
CID 115328871
3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63725059
4-bromo-3-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126987

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide (CID 115328868) is 3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide is CCC1CCC(CNS(=O)(=O)c2ccc(Br)c(N)c2)CC1.
What is the InChIKey of 3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide?
The InChIKey is DZZMENDMOOPCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S/c1-2-11-3-5-12(6-4-11)10-18-21(19,20)13-7-8-14(16)15(17)9-13/h7-9,11-12,18H,2-6,10,17H2,1H3.
What are the key properties of 3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide?
3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide has a molecular weight of 375.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide is sourced from PubChem (CID 115328868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).