5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C27H30Cl3FN4O4S2 — CID 134429855

About 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134429855) has the molecular formula C27H30Cl3FN4O4S2 and a molecular weight of 664.05 g/mol. Its IUPAC name is 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 134429855
• Molecular Formula: C27H30Cl3FN4O4S2
• Molecular Weight: 664.05 g/mol
• Exact Mass: 662.08
• IUPAC Name: 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(N[C@@H]3C[C@@H]4[C@H](C[C@H]3N(C)C)C4(Cl)Cl)cc2F)c(OC)c1
• InChI: InChI=1S/C27H30Cl3FN4O4S2/c1-34(2)23-11-18-17(27(18,29)30)10-22(23)33-21-13-20(31)25(12-19(21)28)41(36,37)35(26-32-7-8-40-26)14-15-5-6-16(38-3)9-24(15)39-4/h5-9,12-13,17-18,22-23,33H,10-11,14H2,1-4H3/t17-,18+,22-,23-/m1/s1
• InChIKey: HFTWLYPBDZRDMA-AAUAJYIVSA-N
• XLogP: 6.27
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.05
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134429855) is 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(N[C@@H]3C[C@@H]4[C@H](C[C@H]3N(C)C)C4(Cl)Cl)cc2F)c(OC)c1.

What is the InChIKey of 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is HFTWLYPBDZRDMA-AAUAJYIVSA-N. The full InChI is InChI=1S/C27H30Cl3FN4O4S2/c1-34(2)23-11-18-17(27(18,29)30)10-22(23)33-21-13-20(31)25(12-19(21)28)41(36,37)35(26-32-7-8-40-26)14-15-5-6-16(38-3)9-24(15)39-4/h5-9,12-13,17-18,22-23,33H,10-11,14H2,1-4H3/t17-,18+,22-,23-/m1/s1.

What are the key properties of 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 664.05 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134429855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).