N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide

C15H22ClN3O3S2 — CID 100729868

IUPACN-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCO[C@@H](CNS(=O)(=O)c1c(C)nn(C(C)C)c1C)c1ccc(Cl)s1
InChIInChI=1S/C15H22ClN3O3S2/c1-9(2)19-11(4)15(10(3)18-19)24(20,21)17-8-12(22-5)13-6-7-14(16)23-13/h6-7,9,12,17H,8H2,1-5H3/t12-/m0/s1
InChIKeyPLJHRIORIRCDEX-LBPRGKRZSA-N
MW391.95 g/mol
LogP3.46
Rot. Bonds7

About N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide

N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide (PubChem CID 100729868) has the molecular formula C15H22ClN3O3S2 and a molecular weight of 391.95 g/mol. Its IUPAC name is N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
PubChem CID100729868
Molecular FormulaC15H22ClN3O3S2
Molecular Weight391.95 g/mol
Exact Mass391.08
IUPAC NameN-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCO[C@@H](CNS(=O)(=O)c1c(C)nn(C(C)C)c1C)c1ccc(Cl)s1
InChIInChI=1S/C15H22ClN3O3S2/c1-9(2)19-11(4)15(10(3)18-19)24(20,21)17-8-12(22-5)13-6-7-14(16)23-13/h6-7,9,12,17H,8H2,1-5H3/t12-/m0/s1
InChIKeyPLJHRIORIRCDEX-LBPRGKRZSA-N
XLogP3.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide (CID 100729868) is N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide is CO[C@@H](CNS(=O)(=O)c1c(C)nn(C(C)C)c1C)c1ccc(Cl)s1.
What is the InChIKey of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
The InChIKey is PLJHRIORIRCDEX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22ClN3O3S2/c1-9(2)19-11(4)15(10(3)18-19)24(20,21)17-8-12(22-5)13-6-7-14(16)23-13/h6-7,9,12,17H,8H2,1-5H3/t12-/m0/s1.
What are the key properties of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide has a molecular weight of 391.95 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 100729868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).