4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide

C20H25ClN4O2S — CID 67525529

IUPAC4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)N2CCCN(c3ccc(Cl)cn3)CC2)[C@H]1c1ccccc1
InChIInChI=1S/C20H25ClN4O2S/c1-15-19(16-6-3-2-4-7-16)20(15)23-28(26,27)25-11-5-10-24(12-13-25)18-9-8-17(21)14-22-18/h2-4,6-9,14-15,19-20,23H,5,10-13H2,1H3/t15-,19-,20+/m1/s1
InChIKeyJHZKSMPPDXLBDF-YSGRDPCXSA-N
MW420.97 g/mol
LogP2.88
Rot. Bonds5

About 4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide

4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide (PubChem CID 67525529) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound Name4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide
PubChem CID67525529
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)N2CCCN(c3ccc(Cl)cn3)CC2)[C@H]1c1ccccc1
InChIInChI=1S/C20H25ClN4O2S/c1-15-19(16-6-3-2-4-7-16)20(15)23-28(26,27)25-11-5-10-24(12-13-25)18-9-8-17(21)14-22-18/h2-4,6-9,14-15,19-20,23H,5,10-13H2,1H3/t15-,19-,20+/m1/s1
InChIKeyJHZKSMPPDXLBDF-YSGRDPCXSA-N
XLogP2.88
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide?
The IUPAC name of 4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide (CID 67525529) is 4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for 4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide?
The canonical SMILES for 4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide is C[C@H]1[C@H](NS(=O)(=O)N2CCCN(c3ccc(Cl)cn3)CC2)[C@H]1c1ccccc1.
What is the InChIKey of 4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide?
The InChIKey is JHZKSMPPDXLBDF-YSGRDPCXSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-15-19(16-6-3-2-4-7-16)20(15)23-28(26,27)25-11-5-10-24(12-13-25)18-9-8-17(21)14-22-18/h2-4,6-9,14-15,19-20,23H,5,10-13H2,1H3/t15-,19-,20+/m1/s1.
What are the key properties of 4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide?
4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide has a molecular weight of 420.97 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-pyridinyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 67525529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).