2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide

C14H19BrN2O3S — CID 62855752

IUPAC2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCCC(Br)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C14H19BrN2O3S/c1-2-13(15)14(18)16-11-6-5-7-12(10-11)21(19,20)17-8-3-4-9-17/h5-7,10,13H,2-4,8-9H2,1H3,(H,16,18)
InChIKeyJNWSLEHETLSYEP-UHFFFAOYSA-N
MW375.29 g/mol
LogP2.58
Rot. Bonds5

About 2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide

2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide (PubChem CID 62855752) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
PubChem CID62855752
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCCC(Br)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C14H19BrN2O3S/c1-2-13(15)14(18)16-11-6-5-7-12(10-11)21(19,20)17-8-3-4-9-17/h5-7,10,13H,2-4,8-9H2,1H3,(H,16,18)
InChIKeyJNWSLEHETLSYEP-UHFFFAOYSA-N
XLogP2.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
2-bromo-N-[3-(diethylsulfamoyl)phenyl]butanamide
CID 62856650
(2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 40880076
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
(2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262501
2-(2-methylphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8614711
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244
2-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pentanamide
CID 119876362
1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea
CID 134062778
(2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9404178
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 4086118

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The IUPAC name of 2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide (CID 62855752) is 2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide.
What is the SMILES notation for 2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The canonical SMILES for 2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide is CCC(Br)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The InChIKey is JNWSLEHETLSYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-2-13(15)14(18)16-11-6-5-7-12(10-11)21(19,20)17-8-3-4-9-17/h5-7,10,13H,2-4,8-9H2,1H3,(H,16,18).
What are the key properties of 2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide?
2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide has a molecular weight of 375.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide is sourced from PubChem (CID 62855752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).