(1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

C29H44ClN3O6S — CID 163334907

IUPAC(1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCOc1cc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)c(OC)cc1Cl
InChIInChI=1S/C29H44ClN3O6S/c1-18(2)23-10-9-19(3)11-29(35)33-16-20-12-21(24(33)7-6-8-28(34)31-23)17-32(15-20)40(36,37)27-14-25(38-4)22(30)13-26(27)39-5/h13-14,18-21,23-24H,6-12,15-17H2,1-5H3,(H,31,34)/t19-,20+,21+,23+,24+/m1/s1
InChIKeyIDIXBODUZHHRPQ-HFTXWFNKSA-N
MW598.21 g/mol
LogP4.33
Rot. Bonds5

About (1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

(1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 163334907) has the molecular formula C29H44ClN3O6S and a molecular weight of 598.21 g/mol. Its IUPAC name is (1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

Molecular Properties

Compound Name(1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
PubChem CID163334907
Molecular FormulaC29H44ClN3O6S
Molecular Weight598.21 g/mol
Exact Mass597.26
IUPAC Name(1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCOc1cc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)c(OC)cc1Cl
InChIInChI=1S/C29H44ClN3O6S/c1-18(2)23-10-9-19(3)11-29(35)33-16-20-12-21(24(33)7-6-8-28(34)31-23)17-32(15-20)40(36,37)27-14-25(38-4)22(30)13-26(27)39-5/h13-14,18-21,23-24H,6-12,15-17H2,1-5H3,(H,31,34)/t19-,20+,21+,23+,24+/m1/s1
InChIKeyIDIXBODUZHHRPQ-HFTXWFNKSA-N
XLogP4.33
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.21
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione with MolForge

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Related Compounds

(1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335165
(1S,2S,8S,11R,16S)-11-methyl-18-[(2R)-oxolane-2-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335111
(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 155493297
(1S,2S,8S,11R,16S)-11-methyl-18-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154924184
(1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154822485
(1R,2S,8S,11R,16S)-18-(6-aminopyridine-3-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154818694
(1R,2S,8S,11R,16S)-11-methyl-18-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154819695
1,4-bis[(4-chloro-2,5-dimethoxyphenyl)sulfonyl]-2-methylpiperazine
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(3R,5R)-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-3,5-dimethylpiperidine
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4-(4-chloro-2,5-dimethoxyphenyl)sulfonylmorpholine
CID 760766
(1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157015161

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The IUPAC name of (1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 163334907) is (1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.
What is the SMILES notation for (1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The canonical SMILES for (1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is COc1cc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)c(OC)cc1Cl.
What is the InChIKey of (1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The InChIKey is IDIXBODUZHHRPQ-HFTXWFNKSA-N. The full InChI is InChI=1S/C29H44ClN3O6S/c1-18(2)23-10-9-19(3)11-29(35)33-16-20-12-21(24(33)7-6-8-28(34)31-23)17-32(15-20)40(36,37)27-14-25(38-4)22(30)13-26(27)39-5/h13-14,18-21,23-24H,6-12,15-17H2,1-5H3,(H,31,34)/t19-,20+,21+,23+,24+/m1/s1.
What are the key properties of (1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
(1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 598.21 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 163334907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).