5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide

C14H25N3O2S2 — CID 106078628

IUPAC5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide
SMILESCC(C)n1cc(S(=O)(=O)NCC2CCSCC2)cc1CN
InChIInChI=1S/C14H25N3O2S2/c1-11(2)17-10-14(7-13(17)8-15)21(18,19)16-9-12-3-5-20-6-4-12/h7,10-12,16H,3-6,8-9,15H2,1-2H3
InChIKeyQKGHUXQSMDYMHD-UHFFFAOYSA-N
MW331.51 g/mol
LogP1.95
Rot. Bonds6

About 5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide

5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide (PubChem CID 106078628) has the molecular formula C14H25N3O2S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is 5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide
PubChem CID106078628
Molecular FormulaC14H25N3O2S2
Molecular Weight331.51 g/mol
Exact Mass331.14
IUPAC Name5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide
SMILESCC(C)n1cc(S(=O)(=O)NCC2CCSCC2)cc1CN
InChIInChI=1S/C14H25N3O2S2/c1-11(2)17-10-14(7-13(17)8-15)21(18,19)16-9-12-3-5-20-6-4-12/h7,10-12,16H,3-6,8-9,15H2,1-2H3
InChIKeyQKGHUXQSMDYMHD-UHFFFAOYSA-N
XLogP1.95
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-N-(cyclobutylmethyl)-1-cyclopropylpyrrole-3-sulfonamide
CID 106024800
5-(aminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]-1-propan-2-ylpyrrole-3-sulfonamide
CID 106093306
5-(aminomethyl)-N-(4-methoxybutan-2-yl)-1-propan-2-ylpyrrole-3-sulfonamide
CID 106067591
5-(aminomethyl)-N-(1-cyclopropylethyl)-1-methylpyrrole-3-sulfonamide
CID 114134359
5-(aminomethyl)-1-propan-2-yl-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide
CID 106030834
5-(methylaminomethyl)-N-(thian-4-ylmethyl)thiophene-3-sulfonamide
CID 106078542
5-(aminomethyl)-N-hexan-3-yl-1-propan-2-ylpyrrole-3-sulfonamide
CID 106055445
5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide
CID 106013409
5-(aminomethyl)-N-(1-methylsulfanylbutan-2-yl)-1-propan-2-ylpyrrole-3-sulfonamide
CID 106083952
2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide
CID 106920364
5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide
CID 106078423
4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide
CID 106078532

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide?
The IUPAC name of 5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide (CID 106078628) is 5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide?
The canonical SMILES for 5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide is CC(C)n1cc(S(=O)(=O)NCC2CCSCC2)cc1CN.
What is the InChIKey of 5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide?
The InChIKey is QKGHUXQSMDYMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S2/c1-11(2)17-10-14(7-13(17)8-15)21(18,19)16-9-12-3-5-20-6-4-12/h7,10-12,16H,3-6,8-9,15H2,1-2H3.
What are the key properties of 5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide?
5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide has a molecular weight of 331.51 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 106078628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).