2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone

C25H22ClN5O3S — CID 118111484

IUPAC2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2[C@H](C1)[C@H]1CN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)C[C@@H]21
InChIInChI=1S/C25H22ClN5O3S/c26-17-4-1-15-8-18(5-2-14(15)7-17)35(33,34)31-12-21-19-10-30(11-20(19)22(21)13-31)25(32)16-3-6-23-24(9-16)28-29-27-23/h1-9,19-22H,10-13H2,(H,27,28,29)/t19-,20+,21+,22-
InChIKeyNSHUGUYQKIEWIE-ZDNVTZCJSA-N
MW508.00 g/mol
LogP3.40
Rot. Bonds3

About 2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone

2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone (PubChem CID 118111484) has the molecular formula C25H22ClN5O3S and a molecular weight of 508.00 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
PubChem CID118111484
Molecular FormulaC25H22ClN5O3S
Molecular Weight508.00 g/mol
Exact Mass507.11
IUPAC Name2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2[C@H](C1)[C@H]1CN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)C[C@@H]21
InChIInChI=1S/C25H22ClN5O3S/c26-17-4-1-15-8-18(5-2-14(15)7-17)35(33,34)31-12-21-19-10-30(11-20(19)22(21)13-31)25(32)16-3-6-23-24(9-16)28-29-27-23/h1-9,19-22H,10-13H2,(H,27,28,29)/t19-,20+,21+,22-
InChIKeyNSHUGUYQKIEWIE-ZDNVTZCJSA-N
XLogP3.40
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone with MolForge

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Related Compounds

(E)-1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-one
CID 118270624
1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone
CID 118270794
2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen
CID 159971741
2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen
CID 159576553
(E)-1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3-chloro-5-methoxyphenyl)prop-2-en-1-one
CID 118270284
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-2-ylphenyl)methanone;hydrochloride
CID 22709607
3-[(E)-3-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-5-chlorobenzonitrile
CID 118270829
1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 66600834
[1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123986415
1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
CID 123712314
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone (CID 118111484) is 2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone is O=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2[C@H](C1)[C@H]1CN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)C[C@@H]21.
What is the InChIKey of 2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
The InChIKey is NSHUGUYQKIEWIE-ZDNVTZCJSA-N. The full InChI is InChI=1S/C25H22ClN5O3S/c26-17-4-1-15-8-18(5-2-14(15)7-17)35(33,34)31-12-21-19-10-30(11-20(19)22(21)13-31)25(32)16-3-6-23-24(9-16)28-29-27-23/h1-9,19-22H,10-13H2,(H,27,28,29)/t19-,20+,21+,22-.
What are the key properties of 2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone has a molecular weight of 508.00 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(1S,2R,6S,7R)-9-(6-chloronaphthalen-2-yl)sulfonyl-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone is sourced from PubChem (CID 118111484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).