4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide

C20H25N5O3S — CID 95114073

IUPAC4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide
SMILESCCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)N[C@@H](C)c2ccccn2)c1C
InChIInChI=1S/C20H25N5O3S/c1-5-25-13(3)17(20-22-19(23-28-20)15-9-10-15)18(14(25)4)29(26,27)24-12(2)16-8-6-7-11-21-16/h6-8,11-12,15,24H,5,9-10H2,1-4H3/t12-/m0/s1
InChIKeyHHAVJFXXDDXRJA-LBPRGKRZSA-N
MW415.52 g/mol
LogP3.49
Rot. Bonds7

About 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide

4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide (PubChem CID 95114073) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide.

Molecular Properties

Compound Name4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide
PubChem CID95114073
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide
SMILESCCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)N[C@@H](C)c2ccccn2)c1C
InChIInChI=1S/C20H25N5O3S/c1-5-25-13(3)17(20-22-19(23-28-20)15-9-10-15)18(14(25)4)29(26,27)24-12(2)16-8-6-7-11-21-16/h6-8,11-12,15,24H,5,9-10H2,1-4H3/t12-/m0/s1
InChIKeyHHAVJFXXDDXRJA-LBPRGKRZSA-N
XLogP3.49
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide?
The IUPAC name of 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide (CID 95114073) is 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide.
What is the SMILES notation for 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide?
The canonical SMILES for 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide is CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)N[C@@H](C)c2ccccn2)c1C.
What is the InChIKey of 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide?
The InChIKey is HHAVJFXXDDXRJA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-5-25-13(3)17(20-22-19(23-28-20)15-9-10-15)18(14(25)4)29(26,27)24-12(2)16-8-6-7-11-21-16/h6-8,11-12,15,24H,5,9-10H2,1-4H3/t12-/m0/s1.
What are the key properties of 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide?
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide has a molecular weight of 415.52 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-ethyl-2,5-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]pyrrole-3-sulfonamide is sourced from PubChem (CID 95114073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).