4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide

C21H31N3O6S2 — CID 51829674

About 4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide

4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide (PubChem CID 51829674) has the molecular formula C21H31N3O6S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 51829674
• Molecular Formula: C21H31N3O6S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.17
• IUPAC Name: 4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide
• SMILES: C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)N[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H31N3O6S2/c1-15(20(25)24-18-11-12-31(27,28)14-18)23-21(26)17-9-7-16(8-10-17)13-22-32(29,30)19-5-3-2-4-6-19/h2-6,15-18,22H,7-14H2,1H3,(H,23,26)(H,24,25)/t15-,16?,17?,18+/m1/s1
• InChIKey: MPMVQDYAMNQFFZ-CPFNUKBASA-N
• XLogP: 0.58
• TPSA: 138.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide (CID 51829674) is 4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide is C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)N[C@H]1CCS(=O)(=O)C1.

What is the InChIKey of 4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide?

The InChIKey is MPMVQDYAMNQFFZ-CPFNUKBASA-N. The full InChI is InChI=1S/C21H31N3O6S2/c1-15(20(25)24-18-11-12-31(27,28)14-18)23-21(26)17-9-7-16(8-10-17)13-22-32(29,30)19-5-3-2-4-6-19/h2-6,15-18,22H,7-14H2,1H3,(H,23,26)(H,24,25)/t15-,16?,17?,18+/m1/s1.

What are the key properties of 4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide?

4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 51829674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).