N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide

C21H30N2O3S — CID 124785712

IUPACN-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(N[C@@H]1CC[C@@H]2CCCC[C@H]2C1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H30N2O3S/c24-21(22-19-11-10-16-6-1-2-7-17(16)14-19)18-8-5-9-20(15-18)27(25,26)23-12-3-4-13-23/h5,8-9,15-17,19H,1-4,6-7,10-14H2,(H,22,24)/t16-,17-,19+/m0/s1
InChIKeyHRWNNYVULZCWDZ-JENIJYKNSA-N
MW390.55 g/mol
LogP3.56
Rot. Bonds4

About N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 124785712) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID124785712
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC NameN-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(N[C@@H]1CC[C@@H]2CCCC[C@H]2C1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H30N2O3S/c24-21(22-19-11-10-16-6-1-2-7-17(16)14-19)18-8-5-9-20(15-18)27(25,26)23-12-3-4-13-23/h5,8-9,15-17,19H,1-4,6-7,10-14H2,(H,22,24)/t16-,17-,19+/m0/s1
InChIKeyHRWNNYVULZCWDZ-JENIJYKNSA-N
XLogP3.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide with MolForge

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Related Compounds

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ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 109062305
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CID 18801888
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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 124785712) is N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(N[C@@H]1CC[C@@H]2CCCC[C@H]2C1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is HRWNNYVULZCWDZ-JENIJYKNSA-N. The full InChI is InChI=1S/C21H30N2O3S/c24-21(22-19-11-10-16-6-1-2-7-17(16)14-19)18-8-5-9-20(15-18)27(25,26)23-12-3-4-13-23/h5,8-9,15-17,19H,1-4,6-7,10-14H2,(H,22,24)/t16-,17-,19+/m0/s1.
What are the key properties of N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 390.55 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 124785712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).