N-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

C20H27N3O3S — CID 22552078

IUPACN-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCCC(Cc1ccccc1)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1
InChIInChI=1S/C20H27N3O3S/c1-2-17(13-16-9-5-3-6-10-16)22-20(24)19-14-18(15-21-19)27(25,26)23-11-7-4-8-12-23/h3,5-6,9-10,14-15,17,21H,2,4,7-8,11-13H2,1H3,(H,22,24)
InChIKeyMRYZMXGZZMNROC-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.94
Rot. Bonds7

About N-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

N-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 22552078) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID22552078
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC NameN-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCCC(Cc1ccccc1)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1
InChIInChI=1S/C20H27N3O3S/c1-2-17(13-16-9-5-3-6-10-16)22-20(24)19-14-18(15-21-19)27(25,26)23-11-7-4-8-12-23/h3,5-6,9-10,14-15,17,21H,2,4,7-8,11-13H2,1H3,(H,22,24)
InChIKeyMRYZMXGZZMNROC-UHFFFAOYSA-N
XLogP2.94
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 22552078) is N-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is CCC(Cc1ccccc1)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1.
What is the InChIKey of N-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is MRYZMXGZZMNROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-2-17(13-16-9-5-3-6-10-16)22-20(24)19-14-18(15-21-19)27(25,26)23-11-7-4-8-12-23/h3,5-6,9-10,14-15,17,21H,2,4,7-8,11-13H2,1H3,(H,22,24).
What are the key properties of N-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 389.52 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 22552078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).