2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide

C13H23BrN2O2S2 — CID 106029847

IUPAC2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
SMILESCC(C)NCc1cc(S(=O)(=O)NC(C)C(C)C)c(Br)s1
InChIInChI=1S/C13H23BrN2O2S2/c1-8(2)10(5)16-20(17,18)12-6-11(19-13(12)14)7-15-9(3)4/h6,8-10,15-16H,7H2,1-5H3
InChIKeyTWGHUSKVLSUZCR-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.33
Rot. Bonds7

About 2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide

2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide (PubChem CID 106029847) has the molecular formula C13H23BrN2O2S2 and a molecular weight of 383.38 g/mol. Its IUPAC name is 2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
PubChem CID106029847
Molecular FormulaC13H23BrN2O2S2
Molecular Weight383.38 g/mol
Exact Mass382.04
IUPAC Name2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
SMILESCC(C)NCc1cc(S(=O)(=O)NC(C)C(C)C)c(Br)s1
InChIInChI=1S/C13H23BrN2O2S2/c1-8(2)10(5)16-20(17,18)12-6-11(19-13(12)14)7-15-9(3)4/h6,8-10,15-16H,7H2,1-5H3
InChIKeyTWGHUSKVLSUZCR-UHFFFAOYSA-N
XLogP3.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(1-cyclobutylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106084740
2-bromo-N-(1-cyclopropylpropan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106065676
2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106083789
2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106331861
2-methyl-N-(3-methylpentan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106053785
2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106053935
2-bromo-5-(methylaminomethyl)-N-(2-methylpentan-3-yl)thiophene-3-sulfonamide
CID 106018991
2-methyl-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106030088
2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106046367
2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide
CID 106074422
5-(aminomethyl)-2-bromo-N-(1-cyclobutylethyl)thiophene-3-sulfonamide
CID 106084947
2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide
CID 106046551

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide (CID 106029847) is 2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide is CC(C)NCc1cc(S(=O)(=O)NC(C)C(C)C)c(Br)s1.
What is the InChIKey of 2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The InChIKey is TWGHUSKVLSUZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O2S2/c1-8(2)10(5)16-20(17,18)12-6-11(19-13(12)14)7-15-9(3)4/h6,8-10,15-16H,7H2,1-5H3.
What are the key properties of 2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide has a molecular weight of 383.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 106029847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).