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

C14H27N3O2S2 — CID 106064792

IUPAC1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1cc(CNC(C)C)n(C)c1
InChIInChI=1S/C14H27N3O2S2/c1-11(2)15-8-13-6-14(9-17(13)4)21(18,19)16-7-12(3)10-20-5/h6,9,11-12,15-16H,7-8,10H2,1-5H3
InChIKeyKFKPYGIUAGCNMF-UHFFFAOYSA-N
MW333.52 g/mol
LogP1.80
Rot. Bonds9

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

1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide (PubChem CID 106064792) has the molecular formula C14H27N3O2S2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
PubChem CID106064792
Molecular FormulaC14H27N3O2S2
Molecular Weight333.52 g/mol
Exact Mass333.15
IUPAC Name1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1cc(CNC(C)C)n(C)c1
InChIInChI=1S/C14H27N3O2S2/c1-11(2)15-8-13-6-14(9-17(13)4)21(18,19)16-7-12(3)10-20-5/h6,9,11-12,15-16H,7-8,10H2,1-5H3
InChIKeyKFKPYGIUAGCNMF-UHFFFAOYSA-N
XLogP1.80
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106064827
1-methyl-N-(4-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106080224
5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylpyrrole-3-sulfonamide
CID 106064892
1-methyl-N-(3-methylpentan-2-yl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106053778
N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106054022
5-(aminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)-1-propylpyrrole-3-sulfonamide
CID 106064798
N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 115988394
N-(3-methoxy-2-methylpropyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106050793
1-methyl-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
CID 106063695
5-(aminomethyl)-1-methyl-N-(3-methyl-2-propan-2-ylbutyl)pyrrole-3-sulfonamide
CID 102915873
N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyridine-2-sulfonamide
CID 106064775
5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)thiophene-3-sulfonamide
CID 114141371

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
The IUPAC name of 1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide (CID 106064792) is 1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide.
What is the SMILES notation for 1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
The canonical SMILES for 1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide is CSCC(C)CNS(=O)(=O)c1cc(CNC(C)C)n(C)c1.
What is the InChIKey of 1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
The InChIKey is KFKPYGIUAGCNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S2/c1-11(2)15-8-13-6-14(9-17(13)4)21(18,19)16-7-12(3)10-20-5/h6,9,11-12,15-16H,7-8,10H2,1-5H3.
What are the key properties of 1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide has a molecular weight of 333.52 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide is sourced from PubChem (CID 106064792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).