N-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide

C29H16Cl4N2O5S2 — CID 59534076

IUPACN-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1)N(c1c(-c2nc3ccccc3o2)ccc2ccccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H16Cl4N2O5S2/c30-18-11-19(31)14-22(13-18)41(36,37)35(42(38,39)23-15-20(32)12-21(33)16-23)28-24-6-2-1-5-17(24)9-10-25(28)29-34-26-7-3-4-8-27(26)40-29/h1-16H
InChIKeyIFLWMIQSGLQRSB-UHFFFAOYSA-N
MW678.40 g/mol
LogP8.85
Rot. Bonds6

About N-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide

N-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide (PubChem CID 59534076) has the molecular formula C29H16Cl4N2O5S2 and a molecular weight of 678.40 g/mol. Its IUPAC name is N-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide
PubChem CID59534076
Molecular FormulaC29H16Cl4N2O5S2
Molecular Weight678.40 g/mol
Exact Mass675.93
IUPAC NameN-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1)N(c1c(-c2nc3ccccc3o2)ccc2ccccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H16Cl4N2O5S2/c30-18-11-19(31)14-22(13-18)41(36,37)35(42(38,39)23-15-20(32)12-21(33)16-23)28-24-6-2-1-5-17(24)9-10-25(28)29-34-26-7-3-4-8-27(26)40-29/h1-16H
InChIKeyIFLWMIQSGLQRSB-UHFFFAOYSA-N
XLogP8.85
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.40
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole
CID 130440894
5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine
CID 173403814
2-anthracen-9-yl-1,3-benzoxazole
CID 59439667
2-(1-chlorodibenzofuran-4-yl)-1,3-benzoxazole
CID 172728490
2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole
CID 86302472
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
CID 159053845
2-[1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-1,3-benzoxazole
CID 174332815
2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
CID 174306985
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid
CID 58810936
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 155559479

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide (CID 59534076) is N-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide is O=S(=O)(c1cc(Cl)cc(Cl)c1)N(c1c(-c2nc3ccccc3o2)ccc2ccccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide?
The InChIKey is IFLWMIQSGLQRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Cl4N2O5S2/c30-18-11-19(31)14-22(13-18)41(36,37)35(42(38,39)23-15-20(32)12-21(33)16-23)28-24-6-2-1-5-17(24)9-10-25(28)29-34-26-7-3-4-8-27(26)40-29/h1-16H.
What are the key properties of N-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide?
N-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide has a molecular weight of 678.40 g/mol, XLogP of 8.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-3,5-dichloro-N-(3,5-dichlorophenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 59534076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).