(2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide

C18H27N3O4S — CID 125001330

IUPAC(2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide
SMILESCC(C)N1CCN(C(=O)CCCS(=O)(=O)c2ccccc2)C[C@@H]1C(N)=O
InChIInChI=1S/C18H27N3O4S/c1-14(2)21-11-10-20(13-16(21)18(19)23)17(22)9-6-12-26(24,25)15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H2,19,23)/t16-/m1/s1
InChIKeySCNAPBBCFWCZNC-MRXNPFEDSA-N
MW381.50 g/mol
LogP0.65
Rot. Bonds7

About (2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide

(2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide (PubChem CID 125001330) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is (2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide
PubChem CID125001330
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name(2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide
SMILESCC(C)N1CCN(C(=O)CCCS(=O)(=O)c2ccccc2)C[C@@H]1C(N)=O
InChIInChI=1S/C18H27N3O4S/c1-14(2)21-11-10-20(13-16(21)18(19)23)17(22)9-6-12-26(24,25)15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H2,19,23)/t16-/m1/s1
InChIKeySCNAPBBCFWCZNC-MRXNPFEDSA-N
XLogP0.65
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide?
The IUPAC name of (2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide (CID 125001330) is (2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide is CC(C)N1CCN(C(=O)CCCS(=O)(=O)c2ccccc2)C[C@@H]1C(N)=O.
What is the InChIKey of (2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide?
The InChIKey is SCNAPBBCFWCZNC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-14(2)21-11-10-20(13-16(21)18(19)23)17(22)9-6-12-26(24,25)15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H2,19,23)/t16-/m1/s1.
What are the key properties of (2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide?
(2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(benzenesulfonyl)butanoyl]-1-propan-2-ylpiperazine-2-carboxamide is sourced from PubChem (CID 125001330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).