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

C14H25BrN2O2S2 — CID 106331861

IUPAC2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
SMILESCCC(C)(CC)NS(=O)(=O)c1cc(CNC(C)C)sc1Br
InChIInChI=1S/C14H25BrN2O2S2/c1-6-14(5,7-2)17-21(18,19)12-8-11(20-13(12)15)9-16-10(3)4/h8,10,16-17H,6-7,9H2,1-5H3
InChIKeyDQVBPVUXTGFDSA-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.87
Rot. Bonds8

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

2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide (PubChem CID 106331861) has the molecular formula C14H25BrN2O2S2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
PubChem CID106331861
Molecular FormulaC14H25BrN2O2S2
Molecular Weight397.40 g/mol
Exact Mass396.05
IUPAC Name2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
SMILESCCC(C)(CC)NS(=O)(=O)c1cc(CNC(C)C)sc1Br
InChIInChI=1S/C14H25BrN2O2S2/c1-6-14(5,7-2)17-21(18,19)12-8-11(20-13(12)15)9-16-10(3)4/h8,10,16-17H,6-7,9H2,1-5H3
InChIKeyDQVBPVUXTGFDSA-UHFFFAOYSA-N
XLogP3.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-bromo-N-(1-cyclopropylpropan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
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CID 106053935
N-(1-methoxy-2-methylpropan-2-yl)-2-methyl-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
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2-bromo-5-(methylaminomethyl)-N-(2-methylpentan-3-yl)thiophene-3-sulfonamide
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2-bromo-N-(2-ethoxy-2-methylpropyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106086828
2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106046367
2-methyl-N-(3-methylpentan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
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2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide (CID 106331861) is 2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide is CCC(C)(CC)NS(=O)(=O)c1cc(CNC(C)C)sc1Br.
What is the InChIKey of 2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The InChIKey is DQVBPVUXTGFDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2O2S2/c1-6-14(5,7-2)17-21(18,19)12-8-11(20-13(12)15)9-16-10(3)4/h8,10,16-17H,6-7,9H2,1-5H3.
What are the key properties of 2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide has a molecular weight of 397.40 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylpentan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 106331861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).