2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide

C13H19BrN2O4S — CID 60707775

IUPAC2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(C)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O4S/c1-16(10-13(17)15-7-4-8-20-2)21(18,19)12-6-3-5-11(14)9-12/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,15,17)
InChIKeyRGEPRSSHAHYCEM-UHFFFAOYSA-N
MW379.28 g/mol
LogP1.22
Rot. Bonds8

About 2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide

2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide (PubChem CID 60707775) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide
PubChem CID60707775
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(C)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O4S/c1-16(10-13(17)15-7-4-8-20-2)21(18,19)12-6-3-5-11(14)9-12/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,15,17)
InChIKeyRGEPRSSHAHYCEM-UHFFFAOYSA-N
XLogP1.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 9356234
N-(2-methoxyethyl)-2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 2207014
2-[(3-bromophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 40703932
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(3-methoxypropyl)acetamide
CID 30169579
2-[(3-bromophenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 8816672
N-(3-methoxypropyl)-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide
CID 46330307
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide
CID 55706851
2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 20865972
methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate
CID 46488251
2-[(3-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)acetamide
CID 26543777
2-[(3-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)acetamide
CID 2535186
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803318

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide (CID 60707775) is 2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN(C)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide?
The InChIKey is RGEPRSSHAHYCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-16(10-13(17)15-7-4-8-20-2)21(18,19)12-6-3-5-11(14)9-12/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,15,17).
What are the key properties of 2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide?
2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide has a molecular weight of 379.28 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 60707775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).