3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide

C29H28F2N4O8S2 — CID 68717517

IUPAC3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide
SMILESO=C(CC(N=CNS(=O)(=O)c1ccccc1)S(=O)(=O)Cc1ccccc1OC(F)F)NCCCC(=O)c1nc2ccccc2o1
InChIInChI=1S/C29H28F2N4O8S2/c30-29(31)43-24-14-6-4-9-20(24)18-44(38,39)27(33-19-34-45(40,41)21-10-2-1-3-11-21)17-26(37)32-16-8-13-23(36)28-35-22-12-5-7-15-25(22)42-28/h1-7,9-12,14-15,19,27,29H,8,13,16-18H2,(H,32,37)(H,33,34)
InChIKeyXKHYRGSGVYLJRR-UHFFFAOYSA-N
MW662.69 g/mol
LogP3.85
Rot. Bonds16

About 3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide

3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide (PubChem CID 68717517) has the molecular formula C29H28F2N4O8S2 and a molecular weight of 662.69 g/mol. Its IUPAC name is 3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide
PubChem CID68717517
Molecular FormulaC29H28F2N4O8S2
Molecular Weight662.69 g/mol
Exact Mass662.13
IUPAC Name3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide
SMILESO=C(CC(N=CNS(=O)(=O)c1ccccc1)S(=O)(=O)Cc1ccccc1OC(F)F)NCCCC(=O)c1nc2ccccc2o1
InChIInChI=1S/C29H28F2N4O8S2/c30-29(31)43-24-14-6-4-9-20(24)18-44(38,39)27(33-19-34-45(40,41)21-10-2-1-3-11-21)17-26(37)32-16-8-13-23(36)28-35-22-12-5-7-15-25(22)42-28/h1-7,9-12,14-15,19,27,29H,8,13,16-18H2,(H,32,37)(H,33,34)
InChIKeyXKHYRGSGVYLJRR-UHFFFAOYSA-N
XLogP3.85
TPSA174.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.69
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide?
The IUPAC name of 3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide (CID 68717517) is 3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide?
The canonical SMILES for 3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide is O=C(CC(N=CNS(=O)(=O)c1ccccc1)S(=O)(=O)Cc1ccccc1OC(F)F)NCCCC(=O)c1nc2ccccc2o1.
What is the InChIKey of 3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide?
The InChIKey is XKHYRGSGVYLJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O8S2/c30-29(31)43-24-14-6-4-9-20(24)18-44(38,39)27(33-19-34-45(40,41)21-10-2-1-3-11-21)17-26(37)32-16-8-13-23(36)28-35-22-12-5-7-15-25(22)42-28/h1-7,9-12,14-15,19,27,29H,8,13,16-18H2,(H,32,37)(H,33,34).
What are the key properties of 3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide?
3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide has a molecular weight of 662.69 g/mol, XLogP of 3.85, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide is sourced from PubChem (CID 68717517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).