1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide

C15H29N3O2S — CID 106059232

IUPAC1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCC(C)C)cc1CNC(C)C
InChIInChI=1S/C15H29N3O2S/c1-6-18-11-15(9-14(18)10-16-13(4)5)21(19,20)17-8-7-12(2)3/h9,11-13,16-17H,6-8,10H2,1-5H3
InChIKeyBJDSQVQZTBCSCJ-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.33
Rot. Bonds9

About 1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide

1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide (PubChem CID 106059232) has the molecular formula C15H29N3O2S and a molecular weight of 315.48 g/mol. Its IUPAC name is 1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
PubChem CID106059232
Molecular FormulaC15H29N3O2S
Molecular Weight315.48 g/mol
Exact Mass315.20
IUPAC Name1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCC(C)C)cc1CNC(C)C
InChIInChI=1S/C15H29N3O2S/c1-6-18-11-15(9-14(18)10-16-13(4)5)21(19,20)17-8-7-12(2)3/h9,11-13,16-17H,6-8,10H2,1-5H3
InChIKeyBJDSQVQZTBCSCJ-UHFFFAOYSA-N
XLogP2.33
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-1-ethyl-N-(3-methylbutyl)pyrrole-3-sulfonamide
CID 106059039
1-ethyl-N-(1-methoxypropan-2-yl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106057163
1-ethyl-5-[(propan-2-ylamino)methyl]-N-(1,3,4-thiadiazol-2-yl)pyrrole-3-sulfonamide
CID 106081278
1-ethyl-5-(ethylaminomethyl)-N-(2-propan-2-yloxyethyl)pyrrole-3-sulfonamide
CID 106077651
4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106059168
1-ethyl-N-(2-methoxypropyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 102701589
1-ethyl-5-(ethylaminomethyl)-N-[2-[ethyl(methyl)amino]ethyl]pyrrole-3-sulfonamide
CID 106055982
N-[1-(dimethylamino)propan-2-yl]-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106074488
1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106079700
5-(aminomethyl)-1-ethyl-N-[3-[methyl(propan-2-yl)amino]propyl]pyrrole-3-sulfonamide
CID 106095082
N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106054022
1-ethyl-4-(3-hydroxybutylsulfamoyl)pyrrole-2-carboxylic acid
CID 64928887

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
The IUPAC name of 1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide (CID 106059232) is 1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide.
What is the SMILES notation for 1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
The canonical SMILES for 1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide is CCn1cc(S(=O)(=O)NCCC(C)C)cc1CNC(C)C.
What is the InChIKey of 1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
The InChIKey is BJDSQVQZTBCSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2S/c1-6-18-11-15(9-14(18)10-16-13(4)5)21(19,20)17-8-7-12(2)3/h9,11-13,16-17H,6-8,10H2,1-5H3.
What are the key properties of 1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide has a molecular weight of 315.48 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide is sourced from PubChem (CID 106059232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).