N-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide

C14H27N3O2S2 — CID 106051706

IUPACN-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide
SMILESCC(C)NCc1csc(S(=O)(=O)NCCCCN(C)C)c1
InChIInChI=1S/C14H27N3O2S2/c1-12(2)15-10-13-9-14(20-11-13)21(18,19)16-7-5-6-8-17(3)4/h9,11-12,15-16H,5-8,10H2,1-4H3
InChIKeyJVBKLWBSDJYDPK-UHFFFAOYSA-N
MW333.52 g/mol
LogP1.87
Rot. Bonds10

About N-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide

N-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide (PubChem CID 106051706) has the molecular formula C14H27N3O2S2 and a molecular weight of 333.52 g/mol. Its IUPAC name is N-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide
PubChem CID106051706
Molecular FormulaC14H27N3O2S2
Molecular Weight333.52 g/mol
Exact Mass333.15
IUPAC NameN-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide
SMILESCC(C)NCc1csc(S(=O)(=O)NCCCCN(C)C)c1
InChIInChI=1S/C14H27N3O2S2/c1-12(2)15-10-13-9-14(20-11-13)21(18,19)16-7-5-6-8-17(3)4/h9,11-12,15-16H,5-8,10H2,1-4H3
InChIKeyJVBKLWBSDJYDPK-UHFFFAOYSA-N
XLogP1.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-4-(hydroxymethyl)thiophene-2-sulfonamide
CID 114133354
4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]thiophene-2-sulfonamide
CID 106095139
N-[2-[butan-2-yl(methyl)amino]ethyl]-4-(methylaminomethyl)thiophene-2-sulfonamide
CID 106094336
N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106055654
N-(2-ethoxy-2-methylpropyl)-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide
CID 106086689
N-[2-[butan-2-yl(methyl)amino]ethyl]-4-(ethylaminomethyl)thiophene-2-sulfonamide
CID 106094307
4-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-2-sulfonamide
CID 106031631
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-(ethylaminomethyl)thiophene-2-sulfonamide
CID 106091614
N-methyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)thiophene-2-sulfonamide
CID 81064546
N-(1-cyclopentylethyl)-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide
CID 106065988
N-(5-methoxypentyl)-4-(methylaminomethyl)thiophene-2-sulfonamide
CID 106092805
N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide
CID 115988546

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide (CID 106051706) is N-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide is CC(C)NCc1csc(S(=O)(=O)NCCCCN(C)C)c1.
What is the InChIKey of N-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide?
The InChIKey is JVBKLWBSDJYDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S2/c1-12(2)15-10-13-9-14(20-11-13)21(18,19)16-7-5-6-8-17(3)4/h9,11-12,15-16H,5-8,10H2,1-4H3.
What are the key properties of N-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide?
N-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide has a molecular weight of 333.52 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 106051706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).