N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide

About N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 90747978) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound Name	N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID	90747978
Molecular Formula	C22H31N5O4S
Molecular Weight	461.59 g/mol
Exact Mass	461.21
IUPAC Name	N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILES	NC1=NCC(CC=CCN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)CN1
InChI	InChI=1S/C22H31N5O4S/c23-22-24-14-16(15-25-22)5-1-3-10-27-11-4-2-6-19(21(27)28)26-32(29,30)18-7-8-20-17(13-18)9-12-31-20/h1,3,7-8,13,16,19,26H,2,4-6,9-12,14-15H2,(H3,23,24,25)/t19-/m0/s1
InChIKey	VLRIWOZXUIHDRX-IBGZPJMESA-N
XLogP	0.76
TPSA	126.12 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?

The IUPAC name of N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 90747978) is N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide.

What is the SMILES notation for N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?

The canonical SMILES for N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide is NC1=NCC(CC=CCN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)CN1.

What is the InChIKey of N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?

The InChIKey is VLRIWOZXUIHDRX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N5O4S/c23-22-24-14-16(15-25-22)5-1-3-10-27-11-4-2-6-19(21(27)28)26-32(29,30)18-7-8-20-17(13-18)9-12-31-20/h1,3,7-8,13,16,19,26H,2,4-6,9-12,14-15H2,(H3,23,24,25)/t19-/m0/s1.

What are the key properties of N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?

N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 461.59 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 90747978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).